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PUBCHEM-ZINC05650042

 MMsINC code: MMs03336193
Type: Neutral
Formula: C14H22N3O+
SMILES:   O(CCN(CC)CC)C[n+]1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H21N3O/c1-3-16(4-2)9-10-18-12-17-11-15-13-7-5-6-8-14(13)17/h5-8,11H,3-4,9-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -2.07465  SlogP: 2.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100262  Sterimol/B1: 2.05504  Sterimol/B2: 2.83975  Sterimol/B3: 5.42797
  Sterimol/B4: 6.02099  Sterimol/L: 14.8392 
 
 Surface and Volume Properties
  Accessible surface: 511.165  Positive charged surface: 394.339  Negative charged surface: 116.826  Volume: 268.125
  Hydrophobic surface: 392.037  Hydrophilic surface: 119.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03336194
PUBCHEM-ZINC05650042