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OTAVA-ZINC01805889

 MMsINC code: MMs02564441
Type: Neutral
Formula: C20H21NO2
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(C)C)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C20H21NO2/c1-13(2)21-18-12-20(15-6-8-16(22-4)9-7-15)23-19-10-5-14(3)11-17(18)19/h5-13H,1-4H3/b21-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -5.82198  SlogP: 4.63462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033936  Sterimol/B1: 3.56724  Sterimol/B2: 3.66964  Sterimol/B3: 3.78153
  Sterimol/B4: 7.98849  Sterimol/L: 17.2528 
 
 Surface and Volume Properties
  Accessible surface: 601.274  Positive charged surface: 392.99  Negative charged surface: 208.284  Volume: 318.125
  Hydrophobic surface: 541.075  Hydrophilic surface: 60.199
 
 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


MMs02564442
OTAVA-ZINC01805889