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NCID-ZINC01565047

 MMsINC code: MMs02226652
Type: Neutral
Formula: C19H20N4O3
SMILES:   O=C1N(c2ccccc2)C(=O)N=C2N(C=3CCCCC=3N=C12)CCOC
InChI:   InChI=1/C19H20N4O3/c1-26-12-11-22-15-10-6-5-9-14(15)20-16-17(22)21-19(25)23(18(16)24)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=108.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.90518  SlogP: 2.7403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904326  Sterimol/B1: 2.35572  Sterimol/B2: 2.38038  Sterimol/B3: 4.82866
  Sterimol/B4: 9.17598  Sterimol/L: 16.4297 
 
 Surface and Volume Properties
  Accessible surface: 593.057  Positive charged surface: 414.894  Negative charged surface: 178.163  Volume: 326.75
  Hydrophobic surface: 485.378  Hydrophilic surface: 107.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.