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LOPAC-ZINC02526572

 MMsINC code: MMs02125692
Type: Neutral
Formula: C17H19NO2
SMILES:   Oc1cc2c(cc1O)CCN(CC2c1ccccc1)C
InChI:   InChI=1/C17H19NO2/c1-18-8-7-13-9-16(19)17(20)10-14(13)15(11-18)12-5-3-2-4-6-12/h2-6,9-10,15,19-20H,7-8,11H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -2.42023  SlogP: 2.71757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160551  Sterimol/B1: 2.27622  Sterimol/B2: 3.76323  Sterimol/B3: 3.84019
  Sterimol/B4: 9.7161  Sterimol/L: 12.0282 
 
 Surface and Volume Properties
  Accessible surface: 486.685  Positive charged surface: 343.707  Negative charged surface: 142.978  Volume: 270.25
  Hydrophobic surface: 385.423  Hydrophilic surface: 101.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02125693
LOPAC-ZINC02526572