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CHEMBLOCK-ZINC04451315

 MMsINC code: MMs00551337
Type: Neutral
Formula: C24H29NO2
SMILES:   O(C)c1cc2c(cc1C(=O)NCCC13CC4CC(C1)CC(C3)C4)cccc2
InChI:   InChI=1/C24H29NO2/c1-27-22-12-20-5-3-2-4-19(20)11-21(22)23(26)25-7-6-24-13-16-8-17(14-24)10-18(9-16)15-24/h2-5,11-12,16-18H,6-10,13-15H2,1H3,(H,25,26)/t16-,17+,18-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.501 g/mol  logS: -8.31911  SlogP: 5.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395755  Sterimol/B1: 2.4938  Sterimol/B2: 3.62393  Sterimol/B3: 3.62642
  Sterimol/B4: 9.1915  Sterimol/L: 18.2265 
 
 Surface and Volume Properties
  Accessible surface: 640.125  Positive charged surface: 460.941  Negative charged surface: 168.112  Volume: 372.625
  Hydrophobic surface: 598.958  Hydrophilic surface: 41.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.