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PUBCHEM-ZINC06025309

 MMsINC code: MMs03500321
Type: Neutral
Formula: C19H28N4O
SMILES:   O1CCN(CC1)CCCNCc1cn[nH]c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H28N4O/c1-15-4-5-17(12-16(15)2)19-18(14-21-22-19)13-20-6-3-7-23-8-10-24-11-9-23/h4-5,12,14,20H,3,6-11,13H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=78.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -3.29558  SlogP: 2.77184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110536  Sterimol/B1: 2.0861  Sterimol/B2: 3.16235  Sterimol/B3: 5.14854
  Sterimol/B4: 10.0126  Sterimol/L: 15.4801 
 
 Surface and Volume Properties
  Accessible surface: 640.347  Positive charged surface: 495.814  Negative charged surface: 144.533  Volume: 345.625
  Hydrophobic surface: 545.583  Hydrophilic surface: 94.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03500322
PUBCHEM-ZINC06025309