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PUBCHEM-ZINC04892442

 MMsINC code: MMs03182086
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-/m1/s1

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Potential Energy
Epot(MMFF94)=72.7624 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: 0.109557  Sterimol/B1: 2.39051  Sterimol/B2: 4.11973  Sterimol/B3: 6.31385
  Sterimol/B4: 6.82027  Sterimol/L: 16.0532 
 
 Surface and Volume Properties
  Accessible surface: 598.821  Positive charged surface: 466.923  Negative charged surface: 131.898  Volume: 343
  Hydrophobic surface: 513.918  Hydrophilic surface: 84.903
 
 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


MMs03182087
PUBCHEM-ZINC04892442