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CHEMDIV-ZINC04757618

 MMsINC code: MMs00947433
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H29N3O/c1-17-4-6-20(7-5-17)15-25(29)26-21-8-9-23-22(16-21)19(3)14-24(27-23)28-12-10-18(2)11-13-28/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.46076  SlogP: 5.26911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032928  Sterimol/B1: 2.4195  Sterimol/B2: 2.83536  Sterimol/B3: 4.64132
  Sterimol/B4: 7.9898  Sterimol/L: 21.7376 
 
 Surface and Volume Properties
  Accessible surface: 709.816  Positive charged surface: 488.333  Negative charged surface: 216.768  Volume: 402.5
  Hydrophobic surface: 624.318  Hydrophilic surface: 85.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.