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PUBCHEM-ZINC02006653

 MMsINC code: MMs02846643
Type: Ionized
Formula: C17H20ClN2O+
SMILES:   Clc1cc2n(c3cc(OC)ccc3c2cc1)CC[NH+](C)C
InChI:   InChI=1/C17H19ClN2O/c1-19(2)8-9-20-16-10-12(18)4-6-14(16)15-7-5-13(21-3)11-17(15)20/h4-7,10-11H,8-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.813 g/mol  logS: -4.07364  SlogP: 2.8674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628237  Sterimol/B1: 2.15404  Sterimol/B2: 2.89705  Sterimol/B3: 4.43366
  Sterimol/B4: 9.78896  Sterimol/L: 13.514 
 
 Surface and Volume Properties
  Accessible surface: 557.003  Positive charged surface: 368.953  Negative charged surface: 176.951  Volume: 302.125
  Hydrophobic surface: 490.976  Hydrophilic surface: 66.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02846642
PUBCHEM-ZINC02006653