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CHEMDIV-ZINC02249813

 MMsINC code: MMs00872444
Type: Neutral
Formula: C28H31NO2
SMILES:   Oc1c(cccc1C)C(CC(=O)NCC1(CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H31NO2/c1-21-11-10-16-24(27(21)31)25(22-12-4-2-5-13-22)19-26(30)29-20-28(17-8-9-18-28)23-14-6-3-7-15-23/h2-7,10-16,25,31H,8-9,17-20H2,1H3,(H,29,30)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.561 g/mol  logS: -6.07669  SlogP: 5.85082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168197  Sterimol/B1: 2.72811  Sterimol/B2: 4.11436  Sterimol/B3: 6.29403
  Sterimol/B4: 8.65745  Sterimol/L: 16.8591 
 
 Surface and Volume Properties
  Accessible surface: 716.747  Positive charged surface: 452.9  Negative charged surface: 263.847  Volume: 429.125
  Hydrophobic surface: 664.742  Hydrophilic surface: 52.005
 
 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.