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ASINEX-ZINC04985370

 MMsINC code: MMs00422628
Type: Neutral
Formula: C16H18N4O3
SMILES:   O(C)c1ccc(cc1)C(=O)NCCCNC(=O)c1nccnc1
InChI:   InChI=1/C16H18N4O3/c1-23-13-5-3-12(4-6-13)15(21)19-7-2-8-20-16(22)14-11-17-9-10-18-14/h3-6,9-11H,2,7-8H2,1H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=81.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -1.36027  SlogP: 1.0351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00569452  Sterimol/B1: 2.37606  Sterimol/B2: 2.3768  Sterimol/B3: 2.5104
  Sterimol/B4: 7.05196  Sterimol/L: 20.0907 
 
 Surface and Volume Properties
  Accessible surface: 598.178  Positive charged surface: 446.196  Negative charged surface: 151.981  Volume: 301.375
  Hydrophobic surface: 461.201  Hydrophilic surface: 136.977
 
 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.