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IBS-ZINC05254763

 MMsINC code: MMs01935334
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(C)c1ccc(cc1)C1N(N=C(C1)c1ccccc1O)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C25H22N2O3/c1-30-20-14-12-19(13-15-20)23-17-22(21-9-5-6-10-24(21)28)26-27(23)25(29)16-11-18-7-3-2-4-8-18/h2-16,23,28H,17H2,1H3/b16-11+/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=127.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.72387  SlogP: 4.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132036  Sterimol/B1: 2.0577  Sterimol/B2: 2.34782  Sterimol/B3: 6.52162
  Sterimol/B4: 13.0434  Sterimol/L: 15.3499 
 
 Surface and Volume Properties
  Accessible surface: 692.594  Positive charged surface: 417.987  Negative charged surface: 274.607  Volume: 391.25
  Hydrophobic surface: 617.642  Hydrophilic surface: 74.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.