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ASINEX-ZINC00121365

MMsINC code: MMs00078349

Type: Ionized
Formula: C18H20ClN2O+
SMILES:   Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C18H19ClN2O/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.824 g/mol  logS: -3.94955  SlogP: 2.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104987  Sterimol/B1: 2.72802  Sterimol/B2: 4.03322  Sterimol/B3: 4.20793
  Sterimol/B4: 6.81344  Sterimol/L: 15.1844 
 
 Surface and Volume Properties
  Accessible surface: 571.265  Positive charged surface: 338.843  Negative charged surface: 232.422  Volume: 313.25
  Hydrophobic surface: 517.451  Hydrophilic surface: 53.814
 
 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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MMs00078348
ASINEX-ZINC00121365