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PUBCHEM-ZINC03738122

 MMsINC code: MMs03065155
Type: Neutral
Formula: C22H25ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCCCCC)cc1
InChI:   InChI=1/C22H25ClN2O/c1-2-3-4-13-26-17-8-5-15(6-9-17)21-22-18(11-12-24-21)19-14-16(23)7-10-20(19)25-22/h5-10,14,21,24-25H,2-4,11-13H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.908 g/mol  logS: -5.86406  SlogP: 5.72087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781637  Sterimol/B1: 2.57936  Sterimol/B2: 4.90884  Sterimol/B3: 6.14191
  Sterimol/B4: 6.17047  Sterimol/L: 20.0348 
 
 Surface and Volume Properties
  Accessible surface: 668.749  Positive charged surface: 420.556  Negative charged surface: 242.652  Volume: 366.875
  Hydrophobic surface: 607.517  Hydrophilic surface: 61.232
 
 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


MMs03065156
PUBCHEM-ZINC03738122