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PUBCHEM-ZINC03607250

 MMsINC code: MMs03020467
Type: Neutral
Formula: C20H23Cl2NO
SMILES:   Clc1ccccc1C(O)(C(CN1CCCC1)C)c1ccccc1Cl
InChI:   InChI=1/C20H23Cl2NO/c1-15(14-23-12-6-7-13-23)20(24,16-8-2-4-10-18(16)21)17-9-3-5-11-19(17)22/h2-5,8-11,15,24H,6-7,12-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.316 g/mol  logS: -5.24619  SlogP: 5.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141824  Sterimol/B1: 2.59498  Sterimol/B2: 4.1487  Sterimol/B3: 4.37468
  Sterimol/B4: 8.62436  Sterimol/L: 13.9458 
 
 Surface and Volume Properties
  Accessible surface: 558.244  Positive charged surface: 330.902  Negative charged surface: 227.343  Volume: 341.5
  Hydrophobic surface: 524.314  Hydrophilic surface: 33.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03020468
PUBCHEM-ZINC03607250