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ASINEX-ZINC02436380

 MMsINC code: MMs00271310
Type: Neutral
Formula: C17H25N5O3
SMILES:   O=C1N=C(NC2(CCCCC2)C1C#N)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C17H25N5O3/c1-2-25-16(24)22-10-8-21(9-11-22)15-19-14(23)13(12-18)17(20-15)6-4-3-5-7-17/h13H,2-11H2,1H3,(H,19,20,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=11.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.419 g/mol  logS: -2.3537  SlogP: 1.08898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902827  Sterimol/B1: 3.38906  Sterimol/B2: 4.1453  Sterimol/B3: 4.64347
  Sterimol/B4: 7.0374  Sterimol/L: 15.8098 
 
 Surface and Volume Properties
  Accessible surface: 587.635  Positive charged surface: 422.742  Negative charged surface: 164.893  Volume: 330.125
  Hydrophobic surface: 394.041  Hydrophilic surface: 193.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.