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ENAMINE-ZINC06619486

 MMsINC code: MMs01686748
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)N\N=C\c1ccc(cc1)CC)Cc1ccccc1
InChI:   InChI=1/C25H22N4O2/c1-2-18-12-14-19(15-13-18)16-26-27-24(30)23-21-10-6-7-11-22(21)25(31)29(28-23)17-20-8-4-3-5-9-20/h3-16H,2,17H2,1H3,(H,27,30)/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -7.02221  SlogP: 4.02577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393536  Sterimol/B1: 2.63944  Sterimol/B2: 5.01817  Sterimol/B3: 5.81278
  Sterimol/B4: 7.41156  Sterimol/L: 19.4902 
 
 Surface and Volume Properties
  Accessible surface: 735.133  Positive charged surface: 433.83  Negative charged surface: 301.303  Volume: 398.625
  Hydrophobic surface: 596.826  Hydrophilic surface: 138.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.