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PUBCHEM-ZINC04892451

 MMsINC code: MMs03182088
Type: Neutral
Formula: C18H31N3O3
SMILES:   O1CCN(CC1)CCN1C(CCC1=O)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C18H31N3O3/c1-18(17(23)19-15-5-3-2-4-6-15)8-7-16(22)21(18)10-9-20-11-13-24-14-12-20/h15H,2-14H2,1H3,(H,19,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=73.4476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.464 g/mol  logS: -2.04994  SlogP: 1.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170218  Sterimol/B1: 2.27942  Sterimol/B2: 3.01164  Sterimol/B3: 6.28095
  Sterimol/B4: 8.54272  Sterimol/L: 14.0554 
 
 Surface and Volume Properties
  Accessible surface: 583.405  Positive charged surface: 448.769  Negative charged surface: 134.636  Volume: 342
  Hydrophobic surface: 494.252  Hydrophilic surface: 89.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03182089
PUBCHEM-ZINC04892451