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ASINEX-ZINC04965864

 MMsINC code: MMs00414795
Type: Neutral
Formula: C18H22N4O3
SMILES:   O(C)c1cc(NC(=O)C2CCN(CC2)c2ncccn2)cc(OC)c1
InChI:   InChI=1/C18H22N4O3/c1-24-15-10-14(11-16(12-15)25-2)21-17(23)13-4-8-22(9-5-13)18-19-6-3-7-20-18/h3,6-7,10-13H,4-5,8-9H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -3.22294  SlogP: 2.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420519  Sterimol/B1: 2.54593  Sterimol/B2: 3.47139  Sterimol/B3: 4.42493
  Sterimol/B4: 6.75592  Sterimol/L: 19.7227 
 
 Surface and Volume Properties
  Accessible surface: 616.661  Positive charged surface: 502.279  Negative charged surface: 114.382  Volume: 328.25
  Hydrophobic surface: 530.715  Hydrophilic surface: 85.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.