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ENAMINE-ZINC01254618

 MMsINC code: MMs01239419
Type: Neutral
Formula: C25H22N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)CCn1cnc(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c30-22-13-11-19(12-14-22)17-27-28-23(31)15-16-29-18-26-24(20-7-3-1-4-8-20)25(29)21-9-5-2-6-10-21/h1-14,17-18,30H,15-16H2,(H,28,31)/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.37315  SlogP: 4.7295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546839  Sterimol/B1: 3.23297  Sterimol/B2: 4.82732  Sterimol/B3: 5.09005
  Sterimol/B4: 6.10273  Sterimol/L: 22.3041 
 
 Surface and Volume Properties
  Accessible surface: 723.356  Positive charged surface: 447.327  Negative charged surface: 276.03  Volume: 403.125
  Hydrophobic surface: 576.763  Hydrophilic surface: 146.593
 
 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.