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ASINEX-ZINC04904773

 MMsINC code: MMs00400607
Type: Neutral
Formula: C13H17Cl2N2O+
SMILES:   Clc1cc2n(CC)c([n+](c2cc1Cl)CCOC)C
InChI:   InChI=1/C13H17Cl2N2O/c1-4-16-9(2)17(5-6-18-3)13-8-11(15)10(14)7-12(13)16/h7-8H,4-6H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.198 g/mol  logS: -3.49893  SlogP: 3.74312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816901  Sterimol/B1: 2.78978  Sterimol/B2: 2.82895  Sterimol/B3: 3.39357
  Sterimol/B4: 8.9669  Sterimol/L: 13.4438 
 
 Surface and Volume Properties
  Accessible surface: 508.422  Positive charged surface: 313.675  Negative charged surface: 194.747  Volume: 266.875
  Hydrophobic surface: 441.632  Hydrophilic surface: 66.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.