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KEYORGANICS-ZINC03050942

 MMsINC code: MMs02111685
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1cc(N2CCN(CC2)CC(O)c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C19H23ClN2O2/c1-24-18-7-5-15(6-8-18)19(23)14-21-9-11-22(12-10-21)17-4-2-3-16(20)13-17/h2-8,13,19,23H,9-12,14H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -3.70905  SlogP: 3.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275403  Sterimol/B1: 3.14633  Sterimol/B2: 4.10208  Sterimol/B3: 4.11838
  Sterimol/B4: 4.5972  Sterimol/L: 20.3366 
 
 Surface and Volume Properties
  Accessible surface: 618.638  Positive charged surface: 397.009  Negative charged surface: 221.629  Volume: 334.75
  Hydrophobic surface: 557.545  Hydrophilic surface: 61.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02111686
KEYORGANICS-ZINC03050942