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PUBCHEM-ZINC03736143

 MMsINC code: MMs03063692
Type: Ionized
Formula: C24H22ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccccc1OCc1ccccc1
InChI:   InChI=1/C24H21ClN2O/c25-17-10-11-21-20(14-17)18-12-13-26-23(24(18)27-21)19-8-4-5-9-22(19)28-15-16-6-2-1-3-7-16/h1-11,14,23,26-27H,12-13,15H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.906 g/mol  logS: -6.04815  SlogP: 4.97107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127529  Sterimol/B1: 2.47187  Sterimol/B2: 3.53304  Sterimol/B3: 4.98018
  Sterimol/B4: 9.56526  Sterimol/L: 17.2876 
 
 Surface and Volume Properties
  Accessible surface: 663.26  Positive charged surface: 387.507  Negative charged surface: 271.472  Volume: 383
  Hydrophobic surface: 614.987  Hydrophilic surface: 48.273
 
 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: 0
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Parent related molecule:


MMs03063691
PUBCHEM-ZINC03736143