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ASINEX-ZINC04943453

 MMsINC code: MMs00408014
Type: Neutral
Formula: C17H18ClN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(NC=2CC(CC(=O)C=2)(C)C)c1
InChI:   InChI=1/C17H18ClN3O/c1-17(2)9-13(7-14(22)10-17)19-16-8-15(20-21-16)11-3-5-12(18)6-4-11/h3-8H,9-10H2,1-2H3,(H2,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.804 g/mol  logS: -5.10572  SlogP: 4.415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0876399  Sterimol/B1: 2.91016  Sterimol/B2: 4.85516  Sterimol/B3: 5.06588
  Sterimol/B4: 5.57011  Sterimol/L: 15.7295 
 
 Surface and Volume Properties
  Accessible surface: 552.22  Positive charged surface: 292.759  Negative charged surface: 259.461  Volume: 295.75
  Hydrophobic surface: 392.368  Hydrophilic surface: 159.852
 
 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.