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MAYBRIDGE-ZINC00070061

 MMsINC code: MMs02127264
Type: Neutral
Formula: C20H15NO2
SMILES:   O=C1C2=C(N(CC3CC3)C(=O)c3c2cccc3)c2c1cccc2
InChI:   InChI=1/C20H15NO2/c22-19-15-7-3-2-6-14(15)18-17(19)13-5-1-4-8-16(13)20(23)21(18)11-12-9-10-12/h1-8,12H,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.345 g/mol  logS: -4.97874  SlogP: 3.617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502327  Sterimol/B1: 3.07282  Sterimol/B2: 3.13157  Sterimol/B3: 5.40967
  Sterimol/B4: 6.47332  Sterimol/L: 13.401 
 
 Surface and Volume Properties
  Accessible surface: 515.709  Positive charged surface: 296.867  Negative charged surface: 218.842  Volume: 294.125
  Hydrophobic surface: 409.031  Hydrophilic surface: 106.678
 
 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.