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VITASM-ZINC04699197

 MMsINC code: MMs03957894
Type: Ionized
Formula: C22H28N+
SMILES:   [NH+](CCCC)(C\C=C\c1ccccc1)C\C=C\c1ccccc1
InChI:   InChI=1/C22H27N/c1-2-3-18-23(19-10-16-21-12-6-4-7-13-21)20-11-17-22-14-8-5-9-15-22/h4-17H,2-3,18-20H2,1H3/p+1/b16-10+,17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.473 g/mol  logS: -5.05568  SlogP: 4.0982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103688  Sterimol/B1: 2.19293  Sterimol/B2: 3.05338  Sterimol/B3: 4.72271
  Sterimol/B4: 11.2182  Sterimol/L: 17.4398 
 
 Surface and Volume Properties
  Accessible surface: 666.54  Positive charged surface: 436.303  Negative charged surface: 230.237  Volume: 355.75
  Hydrophobic surface: 614.119  Hydrophilic surface: 52.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03957893
VITASM-ZINC04699197