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PUBCHEM-ZINC03738343

 MMsINC code: MMs03065299
Type: Neutral
Formula: C22H25ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OCCC(C)C)ccc1
InChI:   InChI=1/C22H25ClN2O/c1-14(2)9-11-26-17-5-3-4-15(12-17)21-22-18(8-10-24-21)19-13-16(23)6-7-20(19)25-22/h3-7,12-14,21,24-25H,8-11H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.908 g/mol  logS: -5.86406  SlogP: 5.57677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533927  Sterimol/B1: 2.22983  Sterimol/B2: 5.63368  Sterimol/B3: 5.70837
  Sterimol/B4: 5.80472  Sterimol/L: 19.558 
 
 Surface and Volume Properties
  Accessible surface: 658.412  Positive charged surface: 416.617  Negative charged surface: 236.933  Volume: 365.125
  Hydrophobic surface: 574.195  Hydrophilic surface: 84.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065300
PUBCHEM-ZINC03738343