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ENAMINE-ZINC02640231

 MMsINC code: MMs01268612
Type: Neutral
Formula: C18H24N4O3
SMILES:   O(C(=O)CNC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)CC
InChI:   InChI=1/C18H24N4O3/c1-5-25-16(23)12-19-17(24)20-15-11-14(18(2,3)4)21-22(15)13-9-7-6-8-10-13/h6-11H,5,12H2,1-4H3,(H2,19,20,24)

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Potential Energy
Epot(MMFF94)=82.9897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -3.54744  SlogP: 2.8544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346174  Sterimol/B1: 3.35172  Sterimol/B2: 3.75869  Sterimol/B3: 4.61573
  Sterimol/B4: 8.7877  Sterimol/L: 18.2875 
 
 Surface and Volume Properties
  Accessible surface: 648.952  Positive charged surface: 421.277  Negative charged surface: 227.675  Volume: 339.5
  Hydrophobic surface: 470.737  Hydrophilic surface: 178.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.