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NCID-ZINC01677398

 MMsINC code: MMs02312388
Type: Neutral
Formula: C9H21N2O2+
SMILES:   O(C(=O)CCCN)CC[N+](C)(C)C
InChI:   InChI=1/C9H21N2O2/c1-11(2,3)7-8-13-9(12)5-4-6-10/h4-8,10H2,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=46.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: 0.45873  SlogP: -0.0253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733249  Sterimol/B1: 2.16542  Sterimol/B2: 3.50663  Sterimol/B3: 3.9698
  Sterimol/B4: 4.79048  Sterimol/L: 14.4936 
 
 Surface and Volume Properties
  Accessible surface: 435.158  Positive charged surface: 390.102  Negative charged surface: 45.0567  Volume: 206.5
  Hydrophobic surface: 281.965  Hydrophilic surface: 153.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02312389
NCID-ZINC01677398