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IBS-ZINC04869557

 MMsINC code: MMs01902902
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CCCCCC)c1ccc(N2C(=O)C(Nc3ccc(cc3)CCO)CC2=O)cc1
InChI:   InChI=1/C24H30N2O4/c1-2-3-4-5-16-30-21-12-10-20(11-13-21)26-23(28)17-22(24(26)29)25-19-8-6-18(7-9-19)14-15-27/h6-13,22,25,27H,2-5,14-17H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -5.44736  SlogP: 3.92447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373183  Sterimol/B1: 3.80983  Sterimol/B2: 4.74427  Sterimol/B3: 5.16619
  Sterimol/B4: 7.87104  Sterimol/L: 23.4595 
 
 Surface and Volume Properties
  Accessible surface: 764.921  Positive charged surface: 519.463  Negative charged surface: 245.458  Volume: 412.75
  Hydrophobic surface: 602.457  Hydrophilic surface: 162.464
 
 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.