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CHEMDIV-ZINC07004169

 MMsINC code: MMs01070317
Type: Neutral
Formula: C14H22N4O2
SMILES:   O=C1N(c2n(nc(c2)C)CC1)CCCC(=O)NC(C)C
InChI:   InChI=1/C14H22N4O2/c1-10(2)15-12(19)5-4-7-17-13-9-11(3)16-18(13)8-6-14(17)20/h9-10H,4-8H2,1-3H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.356 g/mol  logS: -1.37712  SlogP: 1.49942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669107  Sterimol/B1: 2.03099  Sterimol/B2: 3.24447  Sterimol/B3: 3.86995
  Sterimol/B4: 8.46599  Sterimol/L: 15.5328 
 
 Surface and Volume Properties
  Accessible surface: 558.633  Positive charged surface: 394.545  Negative charged surface: 164.088  Volume: 280.25
  Hydrophobic surface: 419.515  Hydrophilic surface: 139.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.