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NCID-ZINC05732876

 MMsINC code: MMs02491762
Type: Neutral
Formula: C17H19NO2
SMILES:   O1c2c3C45C(C(N(CC4)C)Cc3ccc2O)C=CCC15
InChI:   InChI=1/C17H19NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h2-3,5-6,11-12,14,19H,4,7-9H2,1H3/t11-,12+,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -1.73173  SlogP: 2.22727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393709  Sterimol/B1: 4.02827  Sterimol/B2: 4.10695  Sterimol/B3: 4.31541
  Sterimol/B4: 5.22383  Sterimol/L: 11.4574 
 
 Surface and Volume Properties
  Accessible surface: 443.395  Positive charged surface: 334.833  Negative charged surface: 108.562  Volume: 257.625
  Hydrophobic surface: 351.008  Hydrophilic surface: 92.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02491763
NCID-ZINC05732876