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ASINEX-ZINC00045622

 MMsINC code: MMs00063982
Type: Neutral
Formula: C14H15ClN2O2
SMILES:   Clc1ccc(cc1)Cn1ncc(C(OCC)=O)c1C
InChI:   InChI=1/C14H15ClN2O2/c1-3-19-14(18)13-8-16-17(10(13)2)9-11-4-6-12(15)7-5-11/h4-8H,3,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.739 g/mol  logS: -3.23945  SlogP: 3.33632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110953  Sterimol/B1: 3.08971  Sterimol/B2: 4.27348  Sterimol/B3: 4.77593
  Sterimol/B4: 5.08813  Sterimol/L: 16.1318 
 
 Surface and Volume Properties
  Accessible surface: 513.809  Positive charged surface: 303.126  Negative charged surface: 210.683  Volume: 261.5
  Hydrophobic surface: 431.005  Hydrophilic surface: 82.804
 
 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: no related molecules available.