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ASINEX-ZINC00317582

 MMsINC code: MMs00117461
Type: Neutral
Formula: C13H17ClN2O
SMILES:   Clc1cc(ccc1C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C13H17ClN2O/c1-10-3-4-11(9-12(10)14)13(17)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.745 g/mol  logS: -2.36651  SlogP: 2.03602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996195  Sterimol/B1: 2.98895  Sterimol/B2: 3.72962  Sterimol/B3: 4.0677
  Sterimol/B4: 5.50868  Sterimol/L: 14.1334 
 
 Surface and Volume Properties
  Accessible surface: 471.855  Positive charged surface: 319.507  Negative charged surface: 152.348  Volume: 243.75
  Hydrophobic surface: 435.64  Hydrophilic surface: 36.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00117462
ASINEX-ZINC00317582