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PUBCHEM-ZINC01761142

 MMsINC code: MMs02820165
Type: Neutral
Formula: C23H27ClN2O
SMILES:   Clc1ccc(OCc2n(c3c(cccc3)c2CN2CCC(CC2)C)C)cc1
InChI:   InChI=1/C23H27ClN2O/c1-17-11-13-26(14-12-17)15-21-20-5-3-4-6-22(20)25(2)23(21)16-27-19-9-7-18(24)8-10-19/h3-10,17H,11-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.935 g/mol  logS: -5.4151  SlogP: 6.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178069  Sterimol/B1: 2.30017  Sterimol/B2: 2.74027  Sterimol/B3: 5.16058
  Sterimol/B4: 11.718  Sterimol/L: 15.0009 
 
 Surface and Volume Properties
  Accessible surface: 667.952  Positive charged surface: 415.44  Negative charged surface: 248.158  Volume: 384.375
  Hydrophobic surface: 634.86  Hydrophilic surface: 33.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02820166
PUBCHEM-ZINC01761142