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ASINEX-ZINC02475626

 MMsINC code: MMs00272448
Type: Neutral
Formula: C17H23N5O3
SMILES:   O(CCOC(=O)c1ccccc1)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C17H23N5O3/c1-4-18-15-20-16(19-12(2)3)22-17(21-15)25-11-10-24-14(23)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H2,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=-27.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.403 g/mol  logS: -5.05642  SlogP: 2.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972111  Sterimol/B1: 2.47865  Sterimol/B2: 3.49314  Sterimol/B3: 5.01151
  Sterimol/B4: 11.8093  Sterimol/L: 16.5759 
 
 Surface and Volume Properties
  Accessible surface: 672.585  Positive charged surface: 473.182  Negative charged surface: 199.403  Volume: 338.625
  Hydrophobic surface: 468.741  Hydrophilic surface: 203.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.