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PUBCHEM-ZINC03738969

MMsINC code: MMs03065606

Type: Ionized
Formula: C20H22ClN2O2+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cccc(OC)c1OCC
InChI:   InChI=1/C20H21ClN2O2/c1-3-25-20-14(5-4-6-17(20)24-2)18-19-13(9-10-22-18)15-11-12(21)7-8-16(15)23-19/h4-8,11,18,22-23H,3,9-10H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.861 g/mol  logS: -4.65784  SlogP: 3.53297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108724  Sterimol/B1: 2.2512  Sterimol/B2: 2.50921  Sterimol/B3: 5.39775
  Sterimol/B4: 7.56212  Sterimol/L: 17.3809 
 
 Surface and Volume Properties
  Accessible surface: 607.51  Positive charged surface: 403.421  Negative charged surface: 199.078  Volume: 344.375
  Hydrophobic surface: 534.873  Hydrophilic surface: 72.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1

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MMs03065605
PUBCHEM-ZINC03738969