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IBS-ZINC04062788

 MMsINC code: MMs01877948
Type: Neutral
Formula: C24H36N2O4
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)CC(=O)NCCCCCC
InChI:   InChI=1/C24H36N2O4/c1-2-3-4-7-13-25-22(27)16-26-14-12-24(28)11-6-5-8-19(24)23(26)18-9-10-20-21(15-18)30-17-29-20/h9-10,15,19,23,28H,2-8,11-14,16-17H2,1H3,(H,25,27)/t19-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.562 g/mol  logS: -4.95241  SlogP: 3.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523892  Sterimol/B1: 3.84222  Sterimol/B2: 4.40203  Sterimol/B3: 4.98422
  Sterimol/B4: 7.13751  Sterimol/L: 20.7785 
 
 Surface and Volume Properties
  Accessible surface: 715.352  Positive charged surface: 568.428  Negative charged surface: 146.924  Volume: 414.125
  Hydrophobic surface: 573.038  Hydrophilic surface: 142.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01877949
IBS-ZINC04062788