logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC05342967

 MMsINC code: MMs01940401
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\NCC1N(CCC1)CC
InChI:   InChI=1/C25H29N3O2/c1-4-27-13-7-8-19(27)15-26-16-22-20-9-5-6-10-21(20)24(29)28(25(22)30)23-12-11-17(2)14-18(23)3/h5-6,9-12,14,16,19,26H,4,7-8,13,15H2,1-3H3/b22-16-/t19-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=142.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.21956  SlogP: 3.90524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688608  Sterimol/B1: 3.47214  Sterimol/B2: 5.0305  Sterimol/B3: 6.67749
  Sterimol/B4: 7.73434  Sterimol/L: 16.757 
 
 Surface and Volume Properties
  Accessible surface: 705.141  Positive charged surface: 456.25  Negative charged surface: 248.891  Volume: 406.625
  Hydrophobic surface: 640.434  Hydrophilic surface: 64.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01940404
IBS-ZINC05342967


MMs01940403
IBS-ZINC05342967


MMs01940402
IBS-ZINC05342967