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IBS-ZINC02235533

 MMsINC code: MMs01811575
Type: Neutral
Formula: C20H24N4O
SMILES:   O1CCN(CC1)C=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H24N4O/c1-20(2,3)17-13-18(23-9-11-25-12-10-23)24-19(22-17)16(14-21-24)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -4.48642  SlogP: 3.8129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851107  Sterimol/B1: 2.78773  Sterimol/B2: 3.49563  Sterimol/B3: 3.74118
  Sterimol/B4: 8.75328  Sterimol/L: 16.0231 
 
 Surface and Volume Properties
  Accessible surface: 599.133  Positive charged surface: 433.901  Negative charged surface: 165.232  Volume: 340.125
  Hydrophobic surface: 513.516  Hydrophilic surface: 85.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.