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PUBCHEM-ZINC05456930

 MMsINC code: MMs03275088
Type: Neutral
Formula: C26H33NO2
SMILES:   Oc1ccc(NC(=O)\C=C(\C=C/C=C(\C=C\C=2C(CCCC=2C)(C)C)/C)/C)cc1
InChI:   InChI=1/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6-,16-11+,19-8+,20-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.555 g/mol  logS: -9.23607  SlogP: 6.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977681  Sterimol/B1: 3.57359  Sterimol/B2: 4.2677  Sterimol/B3: 5.31316
  Sterimol/B4: 7.96825  Sterimol/L: 18.8006 
 
 Surface and Volume Properties
  Accessible surface: 729.286  Positive charged surface: 482.778  Negative charged surface: 246.508  Volume: 419.25
  Hydrophobic surface: 609.231  Hydrophilic surface: 120.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.