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MAYBRIDGE-ZINC04335416

 MMsINC code: MMs02168160
Type: Neutral
Formula: C18H22N6O2
SMILES:   O=C1N(NC(=O)CN(CC)CC)C(=Nc2n(cnc12)-c1ccccc1)C
InChI:   InChI=1/C18H22N6O2/c1-4-22(5-2)11-15(25)21-24-13(3)20-17-16(18(24)26)19-12-23(17)14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -3.71589  SlogP: 1.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595278  Sterimol/B1: 2.82047  Sterimol/B2: 3.81823  Sterimol/B3: 4.74915
  Sterimol/B4: 6.27338  Sterimol/L: 18.5471 
 
 Surface and Volume Properties
  Accessible surface: 632.808  Positive charged surface: 405.283  Negative charged surface: 227.525  Volume: 340.625
  Hydrophobic surface: 484.204  Hydrophilic surface: 148.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02168161
MAYBRIDGE-ZINC04335416