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CHEMBRIDGE-ZINC00477301

 MMsINC code: MMs00629734
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C1CC(Cc2nc(ncc12)NC1CCCC1)(C)C
InChI:   InChI=1/C15H21N3O/c1-15(2)7-12-11(13(19)8-15)9-16-14(18-12)17-10-5-3-4-6-10/h9-10H,3-8H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=27.2827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.39769  SlogP: 2.98617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758428  Sterimol/B1: 2.4597  Sterimol/B2: 3.30286  Sterimol/B3: 3.70951
  Sterimol/B4: 6.03819  Sterimol/L: 15.2248 
 
 Surface and Volume Properties
  Accessible surface: 497.897  Positive charged surface: 369.224  Negative charged surface: 128.673  Volume: 263.875
  Hydrophobic surface: 387.074  Hydrophilic surface: 110.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.