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CHEMDIV-ZINC02465866

 MMsINC code: MMs00878228
Type: Neutral
Formula: C19H20N4O2
SMILES:   o1nc(c2CC(CCc12)C)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C19H20N4O2/c1-12-8-9-16-15(10-12)18(22-25-16)19(24)20-17-11-13(2)21-23(17)14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3,(H,20,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=113.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.53673  SlogP: 3.54576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237706  Sterimol/B1: 1.98796  Sterimol/B2: 2.77733  Sterimol/B3: 3.15265
  Sterimol/B4: 9.79877  Sterimol/L: 16.6636 
 
 Surface and Volume Properties
  Accessible surface: 600.067  Positive charged surface: 366.085  Negative charged surface: 233.982  Volume: 321.625
  Hydrophobic surface: 513.519  Hydrophilic surface: 86.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.