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ENAMINE-ZINC06590738

 MMsINC code: MMs01681974
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C(N1CCCCC1)c1ccccc1NC(=O)c1n(nc(c1)C1CC1)-c1ccccc1
InChI:   InChI=1/C25H26N4O2/c30-24(23-17-22(18-13-14-18)27-29(23)19-9-3-1-4-10-19)26-21-12-6-5-11-20(21)25(31)28-15-7-2-8-16-28/h1,3-6,9-12,17-18H,2,7-8,13-16H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.07088  SlogP: 4.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608006  Sterimol/B1: 3.51785  Sterimol/B2: 3.55434  Sterimol/B3: 4.10357
  Sterimol/B4: 9.94421  Sterimol/L: 16.7616 
 
 Surface and Volume Properties
  Accessible surface: 701.225  Positive charged surface: 440.717  Negative charged surface: 260.507  Volume: 411.125
  Hydrophobic surface: 599.437  Hydrophilic surface: 101.788
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.