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OTAVA-ZINC01993846

 MMsINC code: MMs02579384
Type: Neutral
Formula: C21H23NO2
SMILES:   O1c2cc(C)c(cc2/C(=N\O)/C=C1c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C21H23NO2/c1-13-10-17-18(22-23)12-19(24-20(17)11-14(13)2)15-6-8-16(9-7-15)21(3,4)5/h6-12,23H,1-5H3/b22-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -7.33113  SlogP: 5.21274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257702  Sterimol/B1: 3.3017  Sterimol/B2: 3.87688  Sterimol/B3: 4.89388
  Sterimol/B4: 6.64366  Sterimol/L: 17.3227 
 
 Surface and Volume Properties
  Accessible surface: 595.643  Positive charged surface: 363.47  Negative charged surface: 232.173  Volume: 330.25
  Hydrophobic surface: 465.238  Hydrophilic surface: 130.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.