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VITASM-ZINC04699197

 MMsINC code: MMs03957893
Type: Neutral
Formula: C22H27N
SMILES:   N(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/b16-10+,17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.465 g/mol  logS: -5.08007  SlogP: 5.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110699  Sterimol/B1: 2.16182  Sterimol/B2: 3.39524  Sterimol/B3: 4.58716
  Sterimol/B4: 10.6349  Sterimol/L: 16.9521 
 
 Surface and Volume Properties
  Accessible surface: 659.803  Positive charged surface: 416.225  Negative charged surface: 243.578  Volume: 350.5
  Hydrophobic surface: 612.838  Hydrophilic surface: 46.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03957894
VITASM-ZINC04699197