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IBS-ZINC00658305

 MMsINC code: MMs01756517
Type: Neutral
Formula: C24H30N2O4
SMILES:   O1CCC(CC1)(C(=O)Nc1ccc(cc1)C(=O)NC(CC)C)c1ccc(OC)cc1
InChI:   InChI=1/C24H30N2O4/c1-4-17(2)25-22(27)18-5-9-20(10-6-18)26-23(28)24(13-15-30-16-14-24)19-7-11-21(29-3)12-8-19/h5-12,17H,4,13-16H2,1-3H3,(H,25,27)(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.91318  SlogP: 3.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789261  Sterimol/B1: 3.73899  Sterimol/B2: 4.05195  Sterimol/B3: 4.6834
  Sterimol/B4: 8.7116  Sterimol/L: 18.7339 
 
 Surface and Volume Properties
  Accessible surface: 710.443  Positive charged surface: 492.023  Negative charged surface: 218.42  Volume: 407.875
  Hydrophobic surface: 600.509  Hydrophilic surface: 109.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.