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PUBCHEM-ZINC01661191

 MMsINC code: MMs02818262
Type: Ionized
Formula: C16H24N3O+
SMILES:   O(CCC[NH+]1CCCCC1C)c1cc(N)ccc1C#N
InChI:   InChI=1/C16H23N3O/c1-13-5-2-3-8-19(13)9-4-10-20-16-11-15(18)7-6-14(16)12-17/h6-7,11,13H,2-5,8-10,18H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -2.6637  SlogP: 1.36668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382492  Sterimol/B1: 2.13445  Sterimol/B2: 2.47199  Sterimol/B3: 4.33975
  Sterimol/B4: 8.08015  Sterimol/L: 16.7001 
 
 Surface and Volume Properties
  Accessible surface: 563.686  Positive charged surface: 419.153  Negative charged surface: 144.533  Volume: 294.875
  Hydrophobic surface: 395.015  Hydrophilic surface: 168.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02818261
PUBCHEM-ZINC01661191