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ASINEX-ZINC00822853

 MMsINC code: MMs00181694
Type: Neutral
Formula: C25H23NO2
SMILES:   Oc1ccc(cc1)C1Nc2c(C3=C1CC(CC3=O)(C)C)c1c(cc2)cccc1
InChI:   InChI=1/C25H23NO2/c1-25(2)13-19-23(21(28)14-25)22-18-6-4-3-5-15(18)9-12-20(22)26-24(19)16-7-10-17(27)11-8-16/h3-12,24,26-27H,13-14H2,1-2H3/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=141.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.464 g/mol  logS: -6.58881  SlogP: 5.9504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202176  Sterimol/B1: 2.88172  Sterimol/B2: 3.92227  Sterimol/B3: 5.71419
  Sterimol/B4: 8.1424  Sterimol/L: 13.8426 
 
 Surface and Volume Properties
  Accessible surface: 589.49  Positive charged surface: 362.769  Negative charged surface: 217.978  Volume: 365.625
  Hydrophobic surface: 463.03  Hydrophilic surface: 126.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.