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COMGENEX-ZINC06773282

 MMsINC code: MMs01205177
Type: Neutral
Formula: C24H23N5O
SMILES:   O=C(Nc1ccccc1C)NCCNc1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C24H23N5O/c1-17-9-5-7-13-20(17)28-24(30)26-16-15-25-23-19-12-6-8-14-21(19)27-22(29-23)18-10-3-2-4-11-18/h2-14H,15-16H2,1H3,(H,25,27,29)(H2,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.482 g/mol  logS: -6.92592  SlogP: 4.83882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00973653  Sterimol/B1: 2.22173  Sterimol/B2: 3.75577  Sterimol/B3: 4.92193
  Sterimol/B4: 9.184  Sterimol/L: 19.6586 
 
 Surface and Volume Properties
  Accessible surface: 715.015  Positive charged surface: 428.06  Negative charged surface: 276.918  Volume: 394.75
  Hydrophobic surface: 617.57  Hydrophilic surface: 97.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.