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CHEMDIV-ZINC06749188

 MMsINC code: MMs01011770
Type: Neutral
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)=118.517 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: 0.168006  Sterimol/B1: 3.08744  Sterimol/B2: 4.06408  Sterimol/B3: 5.00869
  Sterimol/B4: 7.8644  Sterimol/L: 13.5053 
 
 Surface and Volume Properties
  Accessible surface: 580.653  Positive charged surface: 300.033  Negative charged surface: 265.189  Volume: 310.25
  Hydrophobic surface: 466.191  Hydrophilic surface: 114.462
 
 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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Ions/Tautomers related molecules


MMs01011771
CHEMDIV-ZINC06749188