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PUBCHEM-ZINC05650192

 MMsINC code: MMs03336405
Type: Neutral
Formula: C18H21NO2
SMILES:   o1c2c(c3c1cccc3)ccc(OC)c2CN(CC)CC
InChI:   InChI=1/C18H21NO2/c1-4-19(5-2)12-15-16(20-3)11-10-14-13-8-6-7-9-17(13)21-18(14)15/h6-11H,4-5,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -5.25314  SlogP: 4.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101306  Sterimol/B1: 2.14274  Sterimol/B2: 2.18333  Sterimol/B3: 5.20525
  Sterimol/B4: 8.24014  Sterimol/L: 14.8073 
 
 Surface and Volume Properties
  Accessible surface: 536.034  Positive charged surface: 374.346  Negative charged surface: 149.931  Volume: 294.5
  Hydrophobic surface: 484.14  Hydrophilic surface: 51.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03336406
PUBCHEM-ZINC05650192