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ASINEX-ZINC04942892

MMsINC code: MMs00407276

Type: Neutral
Formula: C17H15ClN2O
SMILES:   Clc1cc(ccc1)-c1oc(cc1)CNCc1ccncc1
InChI:   InChI=1/C17H15ClN2O/c18-15-3-1-2-14(10-15)17-5-4-16(21-17)12-20-11-13-6-8-19-9-7-13/h1-10,20H,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.9856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.773 g/mol  logS: -4.51618  SlogP: 4.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692088  Sterimol/B1: 2.79716  Sterimol/B2: 3.41568  Sterimol/B3: 4.35142
  Sterimol/B4: 6.61127  Sterimol/L: 17.1203 
 
 Surface and Volume Properties
  Accessible surface: 566.888  Positive charged surface: 329.427  Negative charged surface: 237.461  Volume: 285.125
  Hydrophobic surface: 515.669  Hydrophilic surface: 51.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00407277
ASINEX-ZINC04942892