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ASINEX-ZINC04985384

 MMsINC code: MMs00422633
Type: Neutral
Formula: C18H22N4O3
SMILES:   O(CC(=O)NCCCNC(=O)c1nccnc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C18H22N4O3/c1-13-4-5-15(10-14(13)2)25-12-17(23)21-6-3-7-22-18(24)16-11-19-8-9-20-16/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=95.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -2.33455  SlogP: 1.40854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00518434  Sterimol/B1: 2.37893  Sterimol/B2: 2.5122  Sterimol/B3: 3.00724
  Sterimol/B4: 5.54406  Sterimol/L: 22.7263 
 
 Surface and Volume Properties
  Accessible surface: 664.236  Positive charged surface: 477.5  Negative charged surface: 186.736  Volume: 333.625
  Hydrophobic surface: 520.833  Hydrophilic surface: 143.403
 
 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.