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SPECS-ZINC04671298

 MMsINC code: MMs03943490
Type: Neutral
Formula: C11H20N3O2+
SMILES:   O(CCCc1[n+](ccn1C)C)C(=O)N(C)C
InChI:   InChI=1/C11H20N3O2/c1-12(2)11(15)16-9-5-6-10-13(3)7-8-14(10)4/h7-8H,5-6,9H2,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=16.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: 0.03525  SlogP: 1.19877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877849  Sterimol/B1: 2.11123  Sterimol/B2: 3.41652  Sterimol/B3: 3.75146
  Sterimol/B4: 7.04459  Sterimol/L: 14.7247 
 
 Surface and Volume Properties
  Accessible surface: 490.935  Positive charged surface: 457.786  Negative charged surface: 33.1486  Volume: 236
  Hydrophobic surface: 364.33  Hydrophilic surface: 126.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.