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CHEMDIV-ZINC06749188

 MMsINC code: MMs01011771
Type: Tautomer
Formula: C20H19NO2
SMILES:   O=C1C(\C(=N/C(C)c2ccccc2)\C1=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H19NO2/c1-12-9-10-16(11-13(12)2)17-18(20(23)19(17)22)21-14(3)15-7-5-4-6-8-15/h4-11,14,17H,1-3H3/b21-18+/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -5.57508  SlogP: 3.83654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104202  Sterimol/B1: 3.43694  Sterimol/B2: 3.94472  Sterimol/B3: 5.25604
  Sterimol/B4: 6.3628  Sterimol/L: 16.1102 
 
 Surface and Volume Properties
  Accessible surface: 571.491  Positive charged surface: 292.408  Negative charged surface: 269.755  Volume: 310.125
  Hydrophobic surface: 443.816  Hydrophilic surface: 127.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01011770
CHEMDIV-ZINC06749188