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PUBCHEM-ZINC03680269

 MMsINC code: MMs03040899
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1cc(ccc1OCc1ccccc1)C(O)CN1CCNCC1
InChI:   InChI=1/C19H23ClN2O2/c20-17-12-16(18(23)13-22-10-8-21-9-11-22)6-7-19(17)24-14-15-4-2-1-3-5-15/h1-7,12,18,21,23H,8-11,13-14H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -3.52214  SlogP: 3.2195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461046  Sterimol/B1: 3.46641  Sterimol/B2: 4.15731  Sterimol/B3: 4.48571
  Sterimol/B4: 4.55738  Sterimol/L: 20.0804 
 
 Surface and Volume Properties
  Accessible surface: 633.328  Positive charged surface: 402.884  Negative charged surface: 230.444  Volume: 340
  Hydrophobic surface: 558.143  Hydrophilic surface: 75.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03040900
PUBCHEM-ZINC03680269