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PUBCHEM-ZINC05643817

 MMsINC code: MMs03333012
Type: Neutral
Formula: C18H33N3O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)C1CCCC1)N(CC)CC
InChI:   InChI=1/C18H33N3O/c1-3-20(4-2)18(22)19-14-12-16-10-7-11-17(13-14)21(16)15-8-5-6-9-15/h14-17H,3-13H2,1-2H3,(H,19,22)/t14-,16+,17-

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Potential Energy
Epot(MMFF94)=25.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.482 g/mol  logS: -2.3131  SlogP: 3.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124109  Sterimol/B1: 3.3915  Sterimol/B2: 4.08823  Sterimol/B3: 4.2396
  Sterimol/B4: 6.69751  Sterimol/L: 13.9611 
 
 Surface and Volume Properties
  Accessible surface: 572.756  Positive charged surface: 451.77  Negative charged surface: 120.986  Volume: 330.75
  Hydrophobic surface: 507.284  Hydrophilic surface: 65.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03333013
PUBCHEM-ZINC05643817