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PUBCHEM-ZINC03738242

 MMsINC code: MMs03065216
Type: Ionized
Formula: C21H24ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)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/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.889 g/mol  logS: -5.011  SlogP: 4.16047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641735  Sterimol/B1: 3.6569  Sterimol/B2: 3.96022  Sterimol/B3: 4.7667
  Sterimol/B4: 6.3422  Sterimol/L: 18.6701 
 
 Surface and Volume Properties
  Accessible surface: 644.088  Positive charged surface: 414.72  Negative charged surface: 224.545  Volume: 355.375
  Hydrophobic surface: 548.809  Hydrophilic surface: 95.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03065215
PUBCHEM-ZINC03738242