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IBS-ZINC02439249

 MMsINC code: MMs01864746
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C1N(CC(C)C)C(=Nc2n(ncc12)-c1ccccc1)C
InChI:   InChI=1/C16H18N4O/c1-11(2)10-19-12(3)18-15-14(16(19)21)9-17-20(15)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -3.28874  SlogP: 3.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524786  Sterimol/B1: 2.16695  Sterimol/B2: 2.46467  Sterimol/B3: 4.42479
  Sterimol/B4: 7.61593  Sterimol/L: 15.4497 
 
 Surface and Volume Properties
  Accessible surface: 518.383  Positive charged surface: 314.883  Negative charged surface: 203.5  Volume: 279.625
  Hydrophobic surface: 432.953  Hydrophilic surface: 85.43
 
 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.