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PUBCHEM-ZINC00003984

 MMsINC code: MMs02625739
Type: Neutral
Formula: C16H20N4O
SMILES:   O(C)c1nnc(N2CCN(CC2)c2cc(ccc2)C)cc1
InChI:   InChI=1/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -3.06438  SlogP: 2.12022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354279  Sterimol/B1: 2.45287  Sterimol/B2: 2.58374  Sterimol/B3: 3.93324
  Sterimol/B4: 5.69509  Sterimol/L: 18.1629 
 
 Surface and Volume Properties
  Accessible surface: 541.777  Positive charged surface: 386.096  Negative charged surface: 155.681  Volume: 284.25
  Hydrophobic surface: 468.293  Hydrophilic surface: 73.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.