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PUBCHEM-ZINC01844749

 MMsINC code: MMs02823342
Type: Neutral
Formula: C25H35N
SMILES:   N(CC#Cc1ccccc1)(C\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)C
InChI:   InChI=1/C25H35N/c1-22(2)12-9-13-23(3)14-10-15-24(4)19-21-26(5)20-11-18-25-16-7-6-8-17-25/h6-8,12,14,16-17,19H,9-10,13,15,20-21H2,1-5H3/b23-14+,24-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.562 g/mol  logS: -7.04932  SlogP: 6.38911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541377  Sterimol/B1: 3.0608  Sterimol/B2: 4.98439  Sterimol/B3: 5.9318
  Sterimol/B4: 5.95876  Sterimol/L: 21.6 
 
 Surface and Volume Properties
  Accessible surface: 774.229  Positive charged surface: 512.605  Negative charged surface: 261.624  Volume: 413.125
  Hydrophobic surface: 710.157  Hydrophilic surface: 64.072
 
 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: 0
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Ions/Tautomers related molecules


MMs02823343
PUBCHEM-ZINC01844749