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PUBCHEM-ZINC01852987

 MMsINC code: MMs02826814
Type: Ionized
Formula: C18H24N3+
SMILES:   [NH+]1(CCCCCCCC1)Cc1c2cc(ccc2[nH]c1)C#N
InChI:   InChI=1/C18H23N3/c19-12-15-7-8-18-17(11-15)16(13-20-18)14-21-9-5-3-1-2-4-6-10-21/h7-8,11,13,20H,1-6,9-10,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.411 g/mol  logS: -3.85913  SlogP: 3.04508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269242  Sterimol/B1: 4.07605  Sterimol/B2: 4.43278  Sterimol/B3: 4.76436
  Sterimol/B4: 6.69876  Sterimol/L: 12.5508 
 
 Surface and Volume Properties
  Accessible surface: 522.415  Positive charged surface: 369.05  Negative charged surface: 150.851  Volume: 304.875
  Hydrophobic surface: 386.474  Hydrophilic surface: 135.941
 
 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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Parent related molecule:


MMs02826813
PUBCHEM-ZINC01852987