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FDA-ZINC01530602

 MMsINC code: MMs01725487
Type: Neutral
Formula: C26H28ClNO
SMILES:   Cl\C(=C(\c1ccc(OCCN(CC)CC)cc1)/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.969 g/mol  logS: -6.84317  SlogP: 6.37989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654457  Sterimol/B1: 2.36662  Sterimol/B2: 4.573  Sterimol/B3: 5.48034
  Sterimol/B4: 6.55147  Sterimol/L: 19.9441 
 
 Surface and Volume Properties
  Accessible surface: 722.664  Positive charged surface: 454.719  Negative charged surface: 267.945  Volume: 420.375
  Hydrophobic surface: 675.76  Hydrophilic surface: 46.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01725488
FDA-ZINC01530602