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ASINEX-ZINC01459832

MMsINC code: MMs00254927

Type: Neutral
Formula: C16H18N4O
SMILES:   O=C1CC(Cc2nc(ncc12)N)c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H18N4O/c1-20(2)12-5-3-10(4-6-12)11-7-14-13(15(21)8-11)9-18-16(17)19-14/h3-6,9,11H,7-8H2,1-2H3,(H2,17,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -2.76532  SlogP: 2.03747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772495  Sterimol/B1: 2.65009  Sterimol/B2: 4.30613  Sterimol/B3: 4.69177
  Sterimol/B4: 5.05397  Sterimol/L: 16.2787 
 
 Surface and Volume Properties
  Accessible surface: 519.692  Positive charged surface: 392.048  Negative charged surface: 127.645  Volume: 276
  Hydrophobic surface: 368.707  Hydrophilic surface: 150.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.