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ENAMINE-ZINC02663922

 MMsINC code: MMs01284023
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H24N2O3/c1-29-24-15-19(11-12-23(24)30-17-18-7-3-2-4-8-18)25(28)26-14-13-20-16-27-22-10-6-5-9-21(20)22/h2-12,15-16,27H,13-14,17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.51894  SlogP: 4.99437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504701  Sterimol/B1: 2.23281  Sterimol/B2: 4.68018  Sterimol/B3: 4.7835
  Sterimol/B4: 7.49096  Sterimol/L: 23.0472 
 
 Surface and Volume Properties
  Accessible surface: 742.471  Positive charged surface: 466.487  Negative charged surface: 271.435  Volume: 397.125
  Hydrophobic surface: 636.911  Hydrophilic surface: 105.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.