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ENAMINE-ZINC03318359

 MMsINC code: MMs01368525
Type: Tautomer
Formula: C24H26N2O3
SMILES:   O(C)c1ccc(cc1NC(=O)C(NCC(O)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C24H26N2O3/c1-17-13-14-22(29-2)20(15-17)26-24(28)23(19-11-7-4-8-12-19)25-16-21(27)18-9-5-3-6-10-18/h3-15,21,23,25,27H,16H2,1-2H3,(H,26,28)/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -5.21147  SlogP: 4.19762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059168  Sterimol/B1: 2.00165  Sterimol/B2: 3.64425  Sterimol/B3: 4.26626
  Sterimol/B4: 10.8869  Sterimol/L: 18.235 
 
 Surface and Volume Properties
  Accessible surface: 711.92  Positive charged surface: 452.531  Negative charged surface: 259.388  Volume: 391.75
  Hydrophobic surface: 640.77  Hydrophilic surface: 71.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01368524
ENAMINE-ZINC03318359