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NCID-ZINC01610276

 MMsINC code: MMs02261125
Type: Neutral
Formula: C28H29NO2
SMILES:   O1c2c(C=C(C1c1ccc(OCCN3CCCCC3)cc1)c1ccccc1)cccc2
InChI:   InChI=1/C28H29NO2/c1-3-9-22(10-4-1)26-21-24-11-5-6-12-27(24)31-28(26)23-13-15-25(16-14-23)30-20-19-29-17-7-2-8-18-29/h1,3-6,9-16,21,28H,2,7-8,17-20H2/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.545 g/mol  logS: -6.31129  SlogP: 6.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11131  Sterimol/B1: 2.54938  Sterimol/B2: 4.10018  Sterimol/B3: 4.57206
  Sterimol/B4: 11.694  Sterimol/L: 16.7248 
 
 Surface and Volume Properties
  Accessible surface: 727.443  Positive charged surface: 491.961  Negative charged surface: 235.481  Volume: 424.25
  Hydrophobic surface: 709.61  Hydrophilic surface: 17.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02261126
NCID-ZINC01610276