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PUBCHEM-ZINC00253322

 MMsINC code: MMs02645865
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1)C)C1CCC1
InChI:   InChI=1/C19H25N3O/c1-13-8-10-15(11-9-13)22-17(12-16(21-22)19(2,3)4)20-18(23)14-6-5-7-14/h8-12,14H,5-7H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=103.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -4.26884  SlogP: 4.21682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854536  Sterimol/B1: 2.83799  Sterimol/B2: 3.51702  Sterimol/B3: 3.67929
  Sterimol/B4: 10.3813  Sterimol/L: 14.5339 
 
 Surface and Volume Properties
  Accessible surface: 606.378  Positive charged surface: 258.395  Negative charged surface: 182.253  Volume: 328.375
  Hydrophobic surface: 524.341  Hydrophilic surface: 82.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.