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ASINEX-ZINC00413485

 MMsINC code: MMs00130096
Type: Neutral
Formula: C18H20N4O
SMILES:   O(CC)c1ccc(NCc2nncn2-c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H20N4O/c1-3-23-17-10-6-15(7-11-17)19-12-18-21-20-13-22(18)16-8-4-14(2)5-9-16/h4-11,13,19H,3,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.94894  SlogP: 3.85292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868765  Sterimol/B1: 3.33606  Sterimol/B2: 4.47903  Sterimol/B3: 4.59904
  Sterimol/B4: 6.91992  Sterimol/L: 15.9371 
 
 Surface and Volume Properties
  Accessible surface: 596.367  Positive charged surface: 370.749  Negative charged surface: 225.618  Volume: 308.125
  Hydrophobic surface: 498.949  Hydrophilic surface: 97.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.