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ENAMINE-ZINC03560305

 MMsINC code: MMs01508595
Type: Neutral
Formula: C25H22N4O4
SMILES:   O1CCN(CC1)c1ccccc1NC(=O)c1cc2c(cc1)C(=O)N(Cc1ccncc1)C2=O
InChI:   InChI=1/C25H22N4O4/c30-23(27-21-3-1-2-4-22(21)28-11-13-33-14-12-28)18-5-6-19-20(15-18)25(32)29(24(19)31)16-17-7-9-26-10-8-17/h1-10,15H,11-14,16H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.475 g/mol  logS: -4.63337  SlogP: 3.2331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603498  Sterimol/B1: 2.56228  Sterimol/B2: 4.00861  Sterimol/B3: 4.45762
  Sterimol/B4: 8.55908  Sterimol/L: 18.1423 
 
 Surface and Volume Properties
  Accessible surface: 704.356  Positive charged surface: 478.47  Negative charged surface: 225.886  Volume: 408.5
  Hydrophobic surface: 559.763  Hydrophilic surface: 144.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.