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CHEMDIV-ZINC06901312

 MMsINC code: MMs01059219
Type: Neutral
Formula: C24H28N2O4
SMILES:   O1CCCC1CNCc1c2c(n(Cc3ccc(OC)cc3)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C24H28N2O4/c1-16-5-10-20-21(14-25-13-19-4-3-11-30-19)23(24(27)28)26(22(20)12-16)15-17-6-8-18(29-2)9-7-17/h5-10,12,19,25H,3-4,11,13-15H2,1-2H3,(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.41883  SlogP: 4.50622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655084  Sterimol/B1: 2.39229  Sterimol/B2: 3.45967  Sterimol/B3: 4.1271
  Sterimol/B4: 10.2108  Sterimol/L: 19.906 
 
 Surface and Volume Properties
  Accessible surface: 706.631  Positive charged surface: 507.858  Negative charged surface: 194.847  Volume: 401
  Hydrophobic surface: 589.864  Hydrophilic surface: 116.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.