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CHEMBRIDGE-ZINC02863733

 MMsINC code: MMs00728898
Type: Neutral
Formula: C19H21Cl2NO
SMILES:   Clc1cc(cc(Cl)c1OCc1ccccc1)CNC1CCCC1
InChI:   InChI=1/C19H21Cl2NO/c20-17-10-15(12-22-16-8-4-5-9-16)11-18(21)19(17)23-13-14-6-2-1-3-7-14/h1-3,6-7,10-11,16,22H,4-5,8-9,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.289 g/mol  logS: -5.36816  SlogP: 6.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289101  Sterimol/B1: 2.75629  Sterimol/B2: 4.01406  Sterimol/B3: 4.53394
  Sterimol/B4: 4.95446  Sterimol/L: 19.5347 
 
 Surface and Volume Properties
  Accessible surface: 621.486  Positive charged surface: 348.296  Negative charged surface: 273.19  Volume: 333.75
  Hydrophobic surface: 593.997  Hydrophilic surface: 27.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00728899
CHEMBRIDGE-ZINC02863733