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COMGENEX-ZINC04373406

MMsINC code: MMs01133362

Type: Neutral
Formula: C24H26N4O2
SMILES:   O(CC(=O)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1)c1ccccc1
InChI:   InChI=1/C24H26N4O2/c1-3-27(2)24-20-16-28(22(29)17-30-19-12-8-5-9-13-19)15-14-21(20)25-23(26-24)18-10-6-4-7-11-18/h4-13H,3,14-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.76093  SlogP: 3.82977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045392  Sterimol/B1: 1.969  Sterimol/B2: 3.31857  Sterimol/B3: 4.3666
  Sterimol/B4: 11.1372  Sterimol/L: 20.0213 
 
 Surface and Volume Properties
  Accessible surface: 715.888  Positive charged surface: 467.916  Negative charged surface: 242.565  Volume: 401.75
  Hydrophobic surface: 628.566  Hydrophilic surface: 87.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.