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NCID-ZINC01692240

 MMsINC code: MMs02324025
Type: Neutral
Formula: C25H26N2O
SMILES:   O(CCN(CC)CC)c1ccc(cc1)/C(=C\c1cc2c(cc1)cccc2)/C#N
InChI:   InChI=1/C25H26N2O/c1-3-27(4-2)15-16-28-25-13-11-22(12-14-25)24(19-26)18-20-9-10-21-7-5-6-8-23(21)17-20/h5-14,17-18H,3-4,15-16H2,1-2H3/b24-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.49969  SlogP: 5.62458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394399  Sterimol/B1: 2.35878  Sterimol/B2: 2.98003  Sterimol/B3: 5.61797
  Sterimol/B4: 6.03524  Sterimol/L: 21.9546 
 
 Surface and Volume Properties
  Accessible surface: 697.962  Positive charged surface: 426.477  Negative charged surface: 261.828  Volume: 394.25
  Hydrophobic surface: 599.637  Hydrophilic surface: 98.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02324026
NCID-ZINC01692240