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IFLAB-ZINC04076429

 MMsINC code: MMs02013076
Type: Neutral
Formula: C19H22N6O3
SMILES:   O=C1N(C=Nc2n(ncc12)C(C)(C)C)CC(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H22N6O3/c1-12(26)22-13-5-7-14(8-6-13)23-16(27)10-24-11-20-17-15(18(24)28)9-21-25(17)19(2,3)4/h5-9,11H,10H2,1-4H3,(H,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=92.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.424 g/mol  logS: -3.81056  SlogP: 2.6623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562664  Sterimol/B1: 2.4094  Sterimol/B2: 3.53547  Sterimol/B3: 4.83838
  Sterimol/B4: 7.37162  Sterimol/L: 19.7408 
 
 Surface and Volume Properties
  Accessible surface: 663.852  Positive charged surface: 445.326  Negative charged surface: 218.526  Volume: 356.75
  Hydrophobic surface: 450.856  Hydrophilic surface: 212.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.