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PUBCHEM-ZINC03738242

 MMsINC code: MMs03065215
Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCC(C)C)cc1
InChI:   InChI=1/C21H23ClN2O/c1-13(2)12-25-16-6-3-14(4-7-16)20-21-17(9-10-23-20)18-11-15(22)5-8-19(18)24-21/h3-8,11,13,20,23-24H,9-10,12H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.03539  SlogP: 5.18667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877915  Sterimol/B1: 4.00279  Sterimol/B2: 4.13575  Sterimol/B3: 5.22267
  Sterimol/B4: 5.90015  Sterimol/L: 18.2664 
 
 Surface and Volume Properties
  Accessible surface: 633.163  Positive charged surface: 388.007  Negative charged surface: 239.019  Volume: 349.375
  Hydrophobic surface: 557.768  Hydrophilic surface: 75.395
 
 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


MMs03065216
PUBCHEM-ZINC03738242