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PUBCHEM-ZINC03735461

 MMsINC code: MMs03063544
Type: Ionized
Formula: C23H20ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C23H19ClN2O/c24-16-9-10-21-20(14-16)19-11-12-25-22(23(19)26-21)15-5-4-8-18(13-15)27-17-6-2-1-3-7-17/h1-10,13-14,22,25-26H,11-12H2/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.879 g/mol  logS: -6.01258  SlogP: 4.91797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157952  Sterimol/B1: 2.28386  Sterimol/B2: 3.68027  Sterimol/B3: 7.16687
  Sterimol/B4: 7.40401  Sterimol/L: 17.4814 
 
 Surface and Volume Properties
  Accessible surface: 640.477  Positive charged surface: 373.086  Negative charged surface: 262.238  Volume: 363.625
  Hydrophobic surface: 587.851  Hydrophilic surface: 52.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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MMs03063543
PUBCHEM-ZINC03735461