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ASINEX-ZINC00629241

 MMsINC code: MMs00143162
Type: Neutral
Formula: C20H24N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C20H24N6O2/c1-14(2)13-26-16-17(23(3)20(28)22-18(16)27)21-19(26)25-11-9-24(10-12-25)15-7-5-4-6-8-15/h4-8H,1,9-13H2,2-3H3,(H,22,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.452 g/mol  logS: -3.70724  SlogP: 2.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790299  Sterimol/B1: 2.57101  Sterimol/B2: 2.92358  Sterimol/B3: 4.29303
  Sterimol/B4: 8.67808  Sterimol/L: 17.6899 
 
 Surface and Volume Properties
  Accessible surface: 618.133  Positive charged surface: 426.532  Negative charged surface: 191.601  Volume: 362.375
  Hydrophobic surface: 433.501  Hydrophilic surface: 184.632
 
 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.