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OTAVA-ZINC01992772

 MMsINC code: MMs02579033
Type: Neutral
Formula: C20H21NO3
SMILES:   O1c2c(cc(OCC)cc2)/C(=N\CCO)/C=C1c1ccc(cc1)C
InChI:   InChI=1/C20H21NO3/c1-3-23-16-8-9-19-17(12-16)18(21-10-11-22)13-20(24-19)15-6-4-14(2)5-7-15/h4-9,12-13,22H,3,10-11H2,1-2H3/b21-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.29223  SlogP: 3.60862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171879  Sterimol/B1: 2.8903  Sterimol/B2: 3.08296  Sterimol/B3: 3.77202
  Sterimol/B4: 8.25221  Sterimol/L: 18.4062 
 
 Surface and Volume Properties
  Accessible surface: 623.941  Positive charged surface: 420.221  Negative charged surface: 203.72  Volume: 325
  Hydrophobic surface: 531.159  Hydrophilic surface: 92.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02579034
OTAVA-ZINC01992772