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ASINEX-ZINC04386450

 MMsINC code: MMs00331105
Type: Neutral
Formula: C18H20ClN3O
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1NC=1CC(CC(=O)C=1)(C)C)C
InChI:   InChI=1/C18H20ClN3O/c1-11-16(12-4-6-13(19)7-5-12)17(22-21-11)20-14-8-15(23)10-18(2,3)9-14/h4-8H,9-10H2,1-3H3,(H2,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.831 g/mol  logS: -5.45031  SlogP: 4.72342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11271  Sterimol/B1: 2.3898  Sterimol/B2: 3.3503  Sterimol/B3: 4.5913
  Sterimol/B4: 8.5502  Sterimol/L: 15.0779 
 
 Surface and Volume Properties
  Accessible surface: 567.255  Positive charged surface: 306.896  Negative charged surface: 260.359  Volume: 316
  Hydrophobic surface: 445.31  Hydrophilic surface: 121.945
 
 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.