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PUBCHEM-ZINC03688168

 MMsINC code: MMs03042545
Type: Ionized
Formula: C21H24N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1)CC)C#N
InChI:   InChI=1/C21H23N3/c1-2-15-6-9-17(10-7-15)21-18(5-3-4-12-22)19-13-16(14-23)8-11-20(19)24-21/h6-11,13,24H,2-5,12,22H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.444 g/mol  logS: -5.51557  SlogP: 3.83352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787272  Sterimol/B1: 3.60381  Sterimol/B2: 3.70983  Sterimol/B3: 5.22163
  Sterimol/B4: 8.55742  Sterimol/L: 18.0187 
 
 Surface and Volume Properties
  Accessible surface: 638.528  Positive charged surface: 439.891  Negative charged surface: 194.345  Volume: 344
  Hydrophobic surface: 434.044  Hydrophilic surface: 204.484
 
 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:


MMs03042544
PUBCHEM-ZINC03688168