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PUBCHEM-ZINC03614230

 MMsINC code: MMs03022644
Type: Neutral
Formula: C15H31N3O2
SMILES:   O(C(C)C)C(=O)N1CCN(CC1)CCNCCCCC
InChI:   InChI=1/C15H31N3O2/c1-4-5-6-7-16-8-9-17-10-12-18(13-11-17)15(19)20-14(2)3/h14,16H,4-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=28.1985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.432 g/mol  logS: -1.76145  SlogP: 1.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329284  Sterimol/B1: 3.17253  Sterimol/B2: 3.35074  Sterimol/B3: 3.70923
  Sterimol/B4: 6.19386  Sterimol/L: 20.7573 
 
 Surface and Volume Properties
  Accessible surface: 622.721  Positive charged surface: 519.452  Negative charged surface: 103.269  Volume: 312.25
  Hydrophobic surface: 508.923  Hydrophilic surface: 113.798
 
 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


MMs03022645
PUBCHEM-ZINC03614230