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MAYBRIDGE-ZINC00148166

 MMsINC code: MMs02141139
Type: Neutral
Formula: C17H24N4O
SMILES:   O=C(Nc1cc(cc(c1)C)C)Nc1n(nc(c1)C(C)(C)C)C
InChI:   InChI=1/C17H24N4O/c1-11-7-12(2)9-13(8-11)18-16(22)19-15-10-14(17(3,4)5)20-21(15)6/h7-10H,1-6H3,(H2,18,19,22)

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Potential Energy
Epot(MMFF94)=72.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -3.7599  SlogP: 4.33764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563672  Sterimol/B1: 2.14528  Sterimol/B2: 2.31562  Sterimol/B3: 4.99236
  Sterimol/B4: 8.46741  Sterimol/L: 16.4942 
 
 Surface and Volume Properties
  Accessible surface: 596.919  Positive charged surface: 413.968  Negative charged surface: 182.951  Volume: 311.125
  Hydrophobic surface: 482.522  Hydrophilic surface: 114.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.