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PUBCHEM-ZINC03738102

 MMsINC code: MMs03065133
Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCCCC)cc1
InChI:   InChI=1/C21H23ClN2O/c1-2-3-12-25-16-7-4-14(5-8-16)20-21-17(10-11-23-20)18-13-15(22)6-9-19(18)24-21/h4-9,13,20,23-24H,2-3,10-12H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.34884  SlogP: 5.33077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820986  Sterimol/B1: 2.94468  Sterimol/B2: 4.86641  Sterimol/B3: 5.452
  Sterimol/B4: 6.33495  Sterimol/L: 18.8782 
 
 Surface and Volume Properties
  Accessible surface: 634.876  Positive charged surface: 394.534  Negative charged surface: 234.684  Volume: 347.625
  Hydrophobic surface: 575.349  Hydrophilic surface: 59.527
 
 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


MMs03065134
PUBCHEM-ZINC03738102