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IBS-ZINC02102587

 MMsINC code: MMs01785391
Type: Neutral
Formula: C24H36N2O4
SMILES:   O(C)c1cc(OC)ccc1C1N(CCC2(O)C1CCCC2)CC(=O)N1CCCCC1
InChI:   InChI=1/C24H36N2O4/c1-29-18-9-10-19(21(16-18)30-2)23-20-8-4-5-11-24(20,28)12-15-26(23)17-22(27)25-13-6-3-7-14-25/h9-10,16,20,23,28H,3-8,11-15,17H2,1-2H3/t20-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=300.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.562 g/mol  logS: -3.67159  SlogP: 3.4799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221255  Sterimol/B1: 2.0894  Sterimol/B2: 2.49198  Sterimol/B3: 8.35439
  Sterimol/B4: 9.55036  Sterimol/L: 15.8814 
 
 Surface and Volume Properties
  Accessible surface: 675.352  Positive charged surface: 571.384  Negative charged surface: 103.968  Volume: 412.75
  Hydrophobic surface: 625.873  Hydrophilic surface: 49.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01785392
IBS-ZINC02102587