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PUBCHEM-ZINC03736142

 MMsINC code: MMs03063690
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6647 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: 0.129033  Sterimol/B1: 2.47223  Sterimol/B2: 3.5229  Sterimol/B3: 5.00297
  Sterimol/B4: 9.57429  Sterimol/L: 17.3015 
 
 Surface and Volume Properties
  Accessible surface: 660.731  Positive charged surface: 386.335  Negative charged surface: 268.443  Volume: 383.625
  Hydrophobic surface: 613.477  Hydrophilic surface: 47.254
 
 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:


MMs03063689
PUBCHEM-ZINC03736142