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PUBCHEM-ZINC06345116

 MMsINC code: MMs03678610
Type: Neutral
Formula: C23H26ClN3O2
SMILES:   Clc1cc(CN2CCC(CC2)C(=O)NCCc2c3c([nH]c2)cccc3)c(O)cc1
InChI:   InChI=1/C23H26ClN3O2/c24-19-5-6-22(28)18(13-19)15-27-11-8-16(9-12-27)23(29)25-10-7-17-14-26-21-4-2-1-3-20(17)21/h1-6,13-14,16,26,28H,7-12,15H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.933 g/mol  logS: -4.22937  SlogP: 4.36417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584023  Sterimol/B1: 2.64376  Sterimol/B2: 3.27771  Sterimol/B3: 6.0098
  Sterimol/B4: 7.5356  Sterimol/L: 19.047 
 
 Surface and Volume Properties
  Accessible surface: 714.418  Positive charged surface: 442.027  Negative charged surface: 267.671  Volume: 396.5
  Hydrophobic surface: 580.661  Hydrophilic surface: 133.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03678611
PUBCHEM-ZINC06345116