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ASINEX-ZINC04966855

 MMsINC code: MMs00415666
Type: Neutral
Formula: C20H22N4
SMILES:   n12nc(cc1N=C1C(CCC1)=C2NCC1CC1)-c1cc(ccc1)C
InChI:   InChI=1/C20H22N4/c1-13-4-2-5-15(10-13)18-11-19-22-17-7-3-6-16(17)20(24(19)23-18)21-12-14-8-9-14/h2,4-5,10-11,14,21H,3,6-9,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -4.64679  SlogP: 4.29672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260557  Sterimol/B1: 2.74506  Sterimol/B2: 3.0786  Sterimol/B3: 5.97626
  Sterimol/B4: 6.10675  Sterimol/L: 16.02 
 
 Surface and Volume Properties
  Accessible surface: 595.404  Positive charged surface: 377.977  Negative charged surface: 217.427  Volume: 326.25
  Hydrophobic surface: 509.397  Hydrophilic surface: 86.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.