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IBS-ZINC01109722

 MMsINC code: MMs01761423
Type: Neutral
Formula: C23H22N2O2
SMILES:   O=C1N(C\C=C\c2ccccc2)C(=O)N(C=C1C)C\C=C\c1ccccc1
InChI:   InChI=1/C23H22N2O2/c1-19-18-24(16-8-14-20-10-4-2-5-11-20)23(27)25(22(19)26)17-9-15-21-12-6-3-7-13-21/h2-15,18H,16-17H2,1H3/b14-8+,15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.441 g/mol  logS: -4.76546  SlogP: 4.5812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142669  Sterimol/B1: 2.2096  Sterimol/B2: 2.52606  Sterimol/B3: 6.35915
  Sterimol/B4: 10.7414  Sterimol/L: 15.3831 
 
 Surface and Volume Properties
  Accessible surface: 670.592  Positive charged surface: 385.44  Negative charged surface: 285.151  Volume: 365.75
  Hydrophobic surface: 585.174  Hydrophilic surface: 85.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.