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ASINEX-ZINC01326414

 MMsINC code: MMs00235412
Type: Neutral
Formula: C19H25ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H25ClN4O/c20-14-6-7-16-17(12-14)23-18(22-16)13-8-10-24(11-9-13)19(25)21-15-4-2-1-3-5-15/h6-7,12-13,15H,1-5,8-11H2,(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.889 g/mol  logS: -4.2116  SlogP: 4.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349514  Sterimol/B1: 2.63206  Sterimol/B2: 2.84684  Sterimol/B3: 4.01733
  Sterimol/B4: 6.35444  Sterimol/L: 20.9999 
 
 Surface and Volume Properties
  Accessible surface: 635.033  Positive charged surface: 420.37  Negative charged surface: 214.663  Volume: 343.25
  Hydrophobic surface: 564.994  Hydrophilic surface: 70.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.