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CHEMBRIDGE-ZINC02768281

 MMsINC code: MMs00715959
Type: Neutral
Formula: C19H21ClN2O2
SMILES:   Clc1cc(ccc1)CN1CCN(CC1)C(=O)COc1ccccc1
InChI:   InChI=1/C19H21ClN2O2/c20-17-6-4-5-16(13-17)14-21-9-11-22(12-10-21)19(23)15-24-18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.842 g/mol  logS: -4.05076  SlogP: 3.3296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390907  Sterimol/B1: 3.2319  Sterimol/B2: 3.43773  Sterimol/B3: 4.29883
  Sterimol/B4: 6.9778  Sterimol/L: 18.8988 
 
 Surface and Volume Properties
  Accessible surface: 615.843  Positive charged surface: 362.9  Negative charged surface: 252.943  Volume: 330.75
  Hydrophobic surface: 564.686  Hydrophilic surface: 51.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00715960
CHEMBRIDGE-ZINC02768281