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ASINEX-ZINC00816388

MMsINC code: MMs00178910

Type: Neutral
Formula: C19H18ClN5O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C19H18ClN5O2/c1-13-16(17(23-27-13)14-5-2-3-6-15(14)20)18(26)24-9-11-25(12-10-24)19-21-7-4-8-22-19/h2-8H,9-12H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.839 g/mol  logS: -4.88942  SlogP: 3.05582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200883  Sterimol/B1: 2.05405  Sterimol/B2: 4.39755  Sterimol/B3: 4.6239
  Sterimol/B4: 9.40674  Sterimol/L: 14.8901 
 
 Surface and Volume Properties
  Accessible surface: 601.777  Positive charged surface: 371.363  Negative charged surface: 230.414  Volume: 345.875
  Hydrophobic surface: 530.225  Hydrophilic surface: 71.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.