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IBS-ZINC02427451

 MMsINC code: MMs01860644
Type: Neutral
Formula: C16H25N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C(CCCCCC)C
InChI:   InChI=1/C16H25N3O/c1-5-6-7-8-9-13(4)19-15-14(16(20)18-19)11(2)10-12(3)17-15/h10,13H,5-9H2,1-4H3,(H,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.396 g/mol  logS: -5.19422  SlogP: 4.38064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683528  Sterimol/B1: 3.10548  Sterimol/B2: 4.80135  Sterimol/B3: 5.1126
  Sterimol/B4: 5.61015  Sterimol/L: 17.744 
 
 Surface and Volume Properties
  Accessible surface: 580.938  Positive charged surface: 418.578  Negative charged surface: 156.399  Volume: 297.5
  Hydrophobic surface: 464.689  Hydrophilic surface: 116.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.