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ENAMINE-ZINC02026173

 MMsINC code: MMs01247593
Type: Neutral
Formula: C32H22N4O2
SMILES:   O=C(Nc1ccccc1)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc
cc1
InChI:   InChI=1/C32H22N4O2/c37-31(33-21-11-3-1-4-12-21)25-19-29(35-27-17-9-7-15-23(25)27)30-20-26(24-16-8-10-18-28(24)36-30)32(38)34-22-13-5-2-6-14-22/h1-20H,(H,33,37)(H,34,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.554 g/mol  logS: -8.86592  SlogP: 6.9546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00755291  Sterimol/B1: 2.71237  Sterimol/B2: 2.77629  Sterimol/B3: 6.28054
  Sterimol/B4: 9.05221  Sterimol/L: 22.5252 
 
 Surface and Volume Properties
  Accessible surface: 814.335  Positive charged surface: 436.151  Negative charged surface: 368.146  Volume: 471.5
  Hydrophobic surface: 718.385  Hydrophilic surface: 95.95
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.