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PUBCHEM-ZINC04892442

 MMsINC code: MMs03182087
Type: Ionized
Formula: C18H32N3O3+
SMILES:   O1CC[NH+](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)/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=70.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.472 g/mol  logS: -2.02555  SlogP: -0.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122387  Sterimol/B1: 2.23856  Sterimol/B2: 3.43917  Sterimol/B3: 6.40554
  Sterimol/B4: 7.12133  Sterimol/L: 16.0751 
 
 Surface and Volume Properties
  Accessible surface: 607.644  Positive charged surface: 483.591  Negative charged surface: 124.054  Volume: 350.875
  Hydrophobic surface: 502.747  Hydrophilic surface: 104.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs03182086
PUBCHEM-ZINC04892442