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PUBCHEM-ZINC05760226

 MMsINC code: MMs03373717
Type: Neutral
Formula: C17H31N3O3
SMILES:   O=C(NC(=O)C(N(C(C)C)C)C)C1N(CCC1)C(=O)C(C)(C)C
InChI:   InChI=1/C17H31N3O3/c1-11(2)19(7)12(3)14(21)18-15(22)13-9-8-10-20(13)16(23)17(4,5)6/h11-13H,8-10H2,1-7H3,(H,18,21,22)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=136.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.453 g/mol  logS: -2.26157  SlogP: 1.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061318  Sterimol/B1: 2.75303  Sterimol/B2: 3.91013  Sterimol/B3: 4.64245
  Sterimol/B4: 6.03785  Sterimol/L: 16.6049 
 
 Surface and Volume Properties
  Accessible surface: 597.937  Positive charged surface: 427.893  Negative charged surface: 170.044  Volume: 335
  Hydrophobic surface: 428.851  Hydrophilic surface: 169.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03373718
PUBCHEM-ZINC05760226