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PUBCHEM-ZINC03678473

 MMsINC code: MMs03039972
Type: Ionized
Formula: C19H18ClN2O2+
SMILES:   Clc1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C19H17ClN2O2/c1-24-19(23)16-10-14-13-7-2-3-8-15(13)21-18(14)17(22-16)11-5-4-6-12(20)9-11/h2-9,16-17,21-22H,10H2,1H3/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.818 g/mol  logS: -4.63804  SlogP: 2.66727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156682  Sterimol/B1: 2.12788  Sterimol/B2: 3.88673  Sterimol/B3: 4.24683
  Sterimol/B4: 11.5148  Sterimol/L: 14.118 
 
 Surface and Volume Properties
  Accessible surface: 588.082  Positive charged surface: 342.412  Negative charged surface: 240.157  Volume: 319.25
  Hydrophobic surface: 505.825  Hydrophilic surface: 82.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03039971
PUBCHEM-ZINC03678473