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ENAMINE-ZINC01845584

 MMsINC code: MMs01245039
Type: Neutral
Formula: C13H22N3O3+
SMILES:   O1CC[NH+](CC1)CN1C(=O)C2(NC1=O)CCCCC2
InChI:   InChI=1/C13H21N3O3/c17-11-13(4-2-1-3-5-13)14-12(18)16(11)10-15-6-8-19-9-7-15/h1-10H2,(H,14,18)/p+1

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Potential Energy
Epot(MMFF94)=0.971498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -1.37611  SlogP: -0.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856183  Sterimol/B1: 3.69165  Sterimol/B2: 3.80585  Sterimol/B3: 4.02138
  Sterimol/B4: 4.22229  Sterimol/L: 14.739 
 
 Surface and Volume Properties
  Accessible surface: 480.362  Positive charged surface: 383.382  Negative charged surface: 96.9803  Volume: 258.875
  Hydrophobic surface: 368.608  Hydrophilic surface: 111.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01245040
ENAMINE-ZINC01845584