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ASINEX-ZINC02228862

 MMsINC code: MMs00265902
Type: Neutral
Formula: C20H24N4O
SMILES:   O=C1c2c(nc(nc2C)N2CCN(CC2)Cc2ccccc2)CCC1
InChI:   InChI=1/C20H24N4O/c1-15-19-17(8-5-9-18(19)25)22-20(21-15)24-12-10-23(11-13-24)14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -3.6703  SlogP: 2.89259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674976  Sterimol/B1: 2.09381  Sterimol/B2: 3.23779  Sterimol/B3: 4.77533
  Sterimol/B4: 7.2415  Sterimol/L: 17.1727 
 
 Surface and Volume Properties
  Accessible surface: 606.634  Positive charged surface: 447.388  Negative charged surface: 159.246  Volume: 335.875
  Hydrophobic surface: 545.452  Hydrophilic surface: 61.182
 
 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


MMs00265903
ASINEX-ZINC02228862