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ASINEX-ZINC00343634

MMsINC code: MMs00121515

Type: Neutral
Formula: C18H18N4
SMILES:   n12c(nnc1-c1cc(N)ccc1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C18H18N4/c1-18(2)11-13-6-3-4-9-15(13)17-21-20-16(22(17)18)12-7-5-8-14(19)10-12/h3-10H,11,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.37 g/mol  logS: -5.80788  SlogP: 3.79697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917636  Sterimol/B1: 2.65107  Sterimol/B2: 2.86927  Sterimol/B3: 4.23993
  Sterimol/B4: 5.72447  Sterimol/L: 15.4174 
 
 Surface and Volume Properties
  Accessible surface: 510.132  Positive charged surface: 296.341  Negative charged surface: 213.791  Volume: 285
  Hydrophobic surface: 376.43  Hydrophilic surface: 133.702
 
 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.