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ENAMINE-ZINC03419667

 MMsINC code: MMs01431144
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C(NC1CCCC1)c1ccccc1NC(=O)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C25H28N4O2/c1-3-19-20(4-2)28-23-15-16(13-14-22(23)27-19)24(30)29-21-12-8-7-11-18(21)25(31)26-17-9-5-6-10-17/h7-8,11-15,17H,3-6,9-10H2,1-2H3,(H,26,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.78644  SlogP: 4.67924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286525  Sterimol/B1: 2.41967  Sterimol/B2: 3.05861  Sterimol/B3: 3.95431
  Sterimol/B4: 10.1172  Sterimol/L: 20.0371 
 
 Surface and Volume Properties
  Accessible surface: 737.682  Positive charged surface: 482.857  Negative charged surface: 254.825  Volume: 415
  Hydrophobic surface: 608.891  Hydrophilic surface: 128.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.