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CHEMDIV-ZINC02247940

 MMsINC code: MMs00872421
Type: Neutral
Formula: C28H31NO2
SMILES:   Oc1ccc(cc1C(CC(=O)NCC1(CCCC1)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C28H31NO2/c1-21-14-15-26(30)25(18-21)24(22-10-4-2-5-11-22)19-27(31)29-20-28(16-8-9-17-28)23-12-6-3-7-13-23/h2-7,10-15,18,24,30H,8-9,16-17,19-20H2,1H3,(H,29,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.561 g/mol  logS: -6.39014  SlogP: 5.85082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203299  Sterimol/B1: 2.27778  Sterimol/B2: 5.27568  Sterimol/B3: 5.39855
  Sterimol/B4: 8.92276  Sterimol/L: 15.8703 
 
 Surface and Volume Properties
  Accessible surface: 710.544  Positive charged surface: 443.636  Negative charged surface: 266.909  Volume: 430.5
  Hydrophobic surface: 658.608  Hydrophilic surface: 51.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.