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COMGENEX-ZINC06733747

 MMsINC code: MMs01196558
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(Nc1ccccc1)N1CCN(CC1)c1nc(nc(C)c1Cc1cc(ccc1)C)C
InChI:   InChI=1/C25H29N5O/c1-18-8-7-9-21(16-18)17-23-19(2)26-20(3)27-24(23)29-12-14-30(15-13-29)25(31)28-22-10-5-4-6-11-22/h4-11,16H,12-15,17H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -4.98944  SlogP: 4.34673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735423  Sterimol/B1: 2.244  Sterimol/B2: 3.67544  Sterimol/B3: 4.73053
  Sterimol/B4: 10.8377  Sterimol/L: 18.6915 
 
 Surface and Volume Properties
  Accessible surface: 699.789  Positive charged surface: 462.68  Negative charged surface: 237.109  Volume: 419.125
  Hydrophobic surface: 634.32  Hydrophilic surface: 65.469
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.