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ASINEX-ZINC00029711

 MMsINC code: MMs00059917
Type: Neutral
Formula: C13H17ClN2O2
SMILES:   Clc1cc(ccc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C13H17ClN2O2/c14-12-3-1-2-11(10-12)13(17)15-4-5-16-6-8-18-9-7-16/h1-3,10H,4-9H2,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.744 g/mol  logS: -2.45467  SlogP: 1.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030516  Sterimol/B1: 2.86219  Sterimol/B2: 2.97456  Sterimol/B3: 3.3738
  Sterimol/B4: 5.9086  Sterimol/L: 15.8051 
 
 Surface and Volume Properties
  Accessible surface: 503.778  Positive charged surface: 325.175  Negative charged surface: 178.603  Volume: 254.375
  Hydrophobic surface: 445.762  Hydrophilic surface: 58.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00059918
ASINEX-ZINC00029711