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ASINEX-ZINC00299527

 MMsINC code: MMs00113180
Type: Ionized
Formula: C17H26ClN2O+
SMILES:   Clc1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NC(CC)C
InChI:   InChI=1/C17H25ClN2O/c1-3-13(2)19-17(21)15-8-10-20(11-9-15)12-14-4-6-16(18)7-5-14/h4-7,13,15H,3,8-12H2,1-2H3,(H,19,21)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.861 g/mol  logS: -3.30385  SlogP: 2.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813726  Sterimol/B1: 2.85528  Sterimol/B2: 3.66193  Sterimol/B3: 4.78727
  Sterimol/B4: 5.80058  Sterimol/L: 17.5734 
 
 Surface and Volume Properties
  Accessible surface: 595.098  Positive charged surface: 391.937  Negative charged surface: 203.161  Volume: 321.25
  Hydrophobic surface: 502.453  Hydrophilic surface: 92.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00113179
ASINEX-ZINC00299527