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ASINEX-ZINC02598912

 MMsINC code: MMs00275681
Type: Ionized
Formula: C13H20Cl2NO+
SMILES:   Clc1c(cccc1Cl)C[NH2+]CCCOC(C)C
InChI:   InChI=1/C13H19Cl2NO/c1-10(2)17-8-4-7-16-9-11-5-3-6-12(14)13(11)15/h3,5-6,10,16H,4,7-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.215 g/mol  logS: -3.5684  SlogP: 3.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410715  Sterimol/B1: 2.64192  Sterimol/B2: 2.64525  Sterimol/B3: 3.88297
  Sterimol/B4: 6.20212  Sterimol/L: 16.8653 
 
 Surface and Volume Properties
  Accessible surface: 543.401  Positive charged surface: 334.33  Negative charged surface: 209.071  Volume: 268.25
  Hydrophobic surface: 475.618  Hydrophilic surface: 67.783
 
 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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Parent related molecule:


MMs00275680
ASINEX-ZINC02598912