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ASINEX-ZINC01343429

 MMsINC code: MMs00240928
Type: Neutral
Formula: C17H22ClN3O2
SMILES:   Clc1ccccc1NC(=O)N1CCCC1C(=O)NC1CCCC1
InChI:   InChI=1/C17H22ClN3O2/c18-13-8-3-4-9-14(13)20-17(23)21-11-5-10-15(21)16(22)19-12-6-1-2-7-12/h3-4,8-9,12,15H,1-2,5-7,10-11H2,(H,19,22)(H,20,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.835 g/mol  logS: -3.73736  SlogP: 3.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723099  Sterimol/B1: 2.22845  Sterimol/B2: 2.53079  Sterimol/B3: 5.16608
  Sterimol/B4: 8.98624  Sterimol/L: 15.4222 
 
 Surface and Volume Properties
  Accessible surface: 592.987  Positive charged surface: 380.723  Negative charged surface: 212.264  Volume: 316.625
  Hydrophobic surface: 545.596  Hydrophilic surface: 47.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.