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ENAMINE-ZINC06647179

 MMsINC code: MMs01689387
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1n(cnc1)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c30-24(27-16-15-19-9-3-1-4-10-19)21-13-7-8-14-22(21)28-25(31)23-17-26-18-29(23)20-11-5-2-6-12-20/h1-14,17-18H,15-16H2,(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.80538  SlogP: 4.09707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128994  Sterimol/B1: 3.73045  Sterimol/B2: 4.74442  Sterimol/B3: 5.5333
  Sterimol/B4: 8.35073  Sterimol/L: 16.1638 
 
 Surface and Volume Properties
  Accessible surface: 677.713  Positive charged surface: 421.18  Negative charged surface: 256.533  Volume: 402.125
  Hydrophobic surface: 608.762  Hydrophilic surface: 68.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.