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PUBCHEM-ZINC05647037

 MMsINC code: MMs03333944
Type: Neutral
Formula: C23H25ClN2O2
SMILES:   Clc1cc2OC(=O)C=C(NC3CCN(CC3)CCCc3ccccc3)c2cc1
InChI:   InChI=1/C23H25ClN2O2/c24-18-8-9-20-21(16-23(27)28-22(20)15-18)25-19-10-13-26(14-11-19)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,15-16,19,25H,4,7,10-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.918 g/mol  logS: -5.81919  SlogP: 4.28667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746114  Sterimol/B1: 2.73611  Sterimol/B2: 3.30294  Sterimol/B3: 6.12753
  Sterimol/B4: 6.91948  Sterimol/L: 20.9471 
 
 Surface and Volume Properties
  Accessible surface: 688.874  Positive charged surface: 403.269  Negative charged surface: 285.605  Volume: 382.75
  Hydrophobic surface: 616.026  Hydrophilic surface: 72.848
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03333945
PUBCHEM-ZINC05647037