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AURORAFEINCHEMIE-ZINC00198521

 MMsINC code: MMs00446225
Type: Neutral
Formula: C14H22N4
SMILES:   [nH]1nc(cc1-c1n[nH]c(c1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C14H22N4/c1-13(2,3)11-7-9(15-17-11)10-8-12(18-16-10)14(4,5)6/h7-8H,1-6H3,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=49.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.358 g/mol  logS: -2.45834  SlogP: 3.3948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579533  Sterimol/B1: 2.37647  Sterimol/B2: 2.75236  Sterimol/B3: 4.6064
  Sterimol/B4: 4.87274  Sterimol/L: 15.5518 
 
 Surface and Volume Properties
  Accessible surface: 505.305  Positive charged surface: 337.34  Negative charged surface: 167.965  Volume: 264.375
  Hydrophobic surface: 306.206  Hydrophilic surface: 199.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.