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NCID-ZINC01755894

 MMsINC code: MMs02364569
Type: Neutral
Formula: C10H23N2O+
SMILES:   O=C(NCC[N+](CC)(CC)CC)C
InChI:   InChI=1/C10H22N2O/c1-5-12(6-2,7-3)9-8-11-10(4)13/h5-9H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.307 g/mol  logS: -0.51961  SlogP: 0.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126118  Sterimol/B1: 2.37488  Sterimol/B2: 3.0679  Sterimol/B3: 3.36353
  Sterimol/B4: 7.27269  Sterimol/L: 12.9604 
 
 Surface and Volume Properties
  Accessible surface: 412.871  Positive charged surface: 299.468  Negative charged surface: 113.403  Volume: 212.375
  Hydrophobic surface: 278.917  Hydrophilic surface: 133.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.