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


CHEMDIV-ZINC06894834

 MMsINC code: MMs01056760
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C1N(c2c(cccc2)C12N1C(CC2C(=O)NCCCc2ccccc2)CCC1)C
InChI:   InChI=1/C25H29N3O2/c1-27-22-14-6-5-13-20(22)25(24(27)30)21(17-19-12-8-16-28(19)25)23(29)26-15-7-11-18-9-3-2-4-10-18/h2-6,9-10,13-14,19,21H,7-8,11-12,15-17H2,1H3,(H,26,29)/t19-,21+,25-/m1/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)=122.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.36445  SlogP: 3.40307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920793  Sterimol/B1: 2.24464  Sterimol/B2: 2.53004  Sterimol/B3: 6.31768
  Sterimol/B4: 8.17007  Sterimol/L: 18.4463 
 
 Surface and Volume Properties
  Accessible surface: 670.212  Positive charged surface: 461.889  Negative charged surface: 208.323  Volume: 402.25
  Hydrophobic surface: 621.011  Hydrophilic surface: 49.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056761
CHEMDIV-ZINC06894834