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PUBCHEM-ZINC00387453

 MMsINC code: MMs02670725
Type: Neutral
Formula: C10H18N3O2+
SMILES:   O(CCc1[n+](ccn1C)C)C(=O)N(C)C
InChI:   InChI=1/C10H18N3O2/c1-11(2)10(14)15-8-5-9-12(3)6-7-13(9)4/h6-7H,5,8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: 0.23702  SlogP: 0.80867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914883  Sterimol/B1: 2.11154  Sterimol/B2: 3.17634  Sterimol/B3: 3.68662
  Sterimol/B4: 7.04416  Sterimol/L: 13.6987 
 
 Surface and Volume Properties
  Accessible surface: 461.095  Positive charged surface: 431.562  Negative charged surface: 29.5333  Volume: 219
  Hydrophobic surface: 334.566  Hydrophilic surface: 126.529
 
 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.