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CHEMBRIDGE-ZINC04833685

 MMsINC code: MMs00795792
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(NCCC(=O)Nc1cc(ccc1)-c1nc2c(nc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H22N4O2/c1-17-9-11-18(12-10-17)25(31)26-14-13-24(30)28-20-6-4-5-19(15-20)23-16-27-21-7-2-3-8-22(21)29-23/h2-12,15-16H,13-14H2,1H3,(H,26,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.57766  SlogP: 4.36382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106765  Sterimol/B1: 2.42772  Sterimol/B2: 3.50833  Sterimol/B3: 5.86267
  Sterimol/B4: 7.33144  Sterimol/L: 21.5788 
 
 Surface and Volume Properties
  Accessible surface: 742.204  Positive charged surface: 443.463  Negative charged surface: 293.063  Volume: 398.625
  Hydrophobic surface: 612.128  Hydrophilic surface: 130.076
 
 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.