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IBS-ZINC06757273

 MMsINC code: MMs01968400
Type: Neutral
Formula: C17H25N3O
SMILES:   OCCCNc1nc(c2c(CCCC2)c1C#N)CC(C)C
InChI:   InChI=1/C17H25N3O/c1-12(2)10-16-14-7-4-3-6-13(14)15(11-18)17(20-16)19-8-5-9-21/h12,21H,3-10H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=45.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -3.69301  SlogP: 2.82479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598846  Sterimol/B1: 2.07791  Sterimol/B2: 3.03072  Sterimol/B3: 3.44387
  Sterimol/B4: 10.4901  Sterimol/L: 15.6733 
 
 Surface and Volume Properties
  Accessible surface: 561.364  Positive charged surface: 411.587  Negative charged surface: 149.777  Volume: 301.75
  Hydrophobic surface: 389.282  Hydrophilic surface: 172.082
 
 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.