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


COMGENEX-ZINC05100170

 MMsINC code: MMs01175547
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(Nc1ccc(cc1)CC)N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1
InChI:   InChI=1/C26H31N5O/c1-4-16-30(3)25-22-18-31(26(32)27-21-13-11-19(5-2)12-14-21)17-15-23(22)28-24(29-25)20-9-7-6-8-10-20/h6-14H,4-5,15-18H2,1-3H3,(H,27,32)

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)=106.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -6.7722  SlogP: 5.40874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101376  Sterimol/B1: 2.52896  Sterimol/B2: 4.20089  Sterimol/B3: 5.10468
  Sterimol/B4: 11.3641  Sterimol/L: 20.2816 
 
 Surface and Volume Properties
  Accessible surface: 768.729  Positive charged surface: 524.107  Negative charged surface: 240.058  Volume: 438.5
  Hydrophobic surface: 669.67  Hydrophilic surface: 99.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.