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PUBCHEM-ZINC05799273

 MMsINC code: MMs03391003
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(CCCCC)c1ccc(cc1OC)\C=C/C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H29N3O3/c1-3-4-7-16-30-21-12-10-18(17-22(21)29-2)11-13-24(28)25-15-14-23-26-19-8-5-6-9-20(19)27-23/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3,(H,25,28)(H,26,27)/b13-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.7779  SlogP: 4.51257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570871  Sterimol/B1: 2.20825  Sterimol/B2: 2.85303  Sterimol/B3: 4.99022
  Sterimol/B4: 12.6459  Sterimol/L: 17.9225 
 
 Surface and Volume Properties
  Accessible surface: 780.278  Positive charged surface: 568.113  Negative charged surface: 212.165  Volume: 412.375
  Hydrophobic surface: 669.956  Hydrophilic surface: 110.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.