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IFLAB-ZINC04330470

 MMsINC code: MMs02042362
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NCC(N(C)C)c2ccc(N(C)C)cc2)cc1)C
InChI:   InChI=1/C22H28N4O4/c1-25(2)18-12-8-15(9-13-18)19(26(3)4)14-23-20(27)21(28)24-17-10-6-16(7-11-17)22(29)30-5/h6-13,19H,14H2,1-5H3,(H,23,27)(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.73447  SlogP: 1.9923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312976  Sterimol/B1: 2.17855  Sterimol/B2: 3.77263  Sterimol/B3: 5.32481
  Sterimol/B4: 6.09621  Sterimol/L: 23.6856 
 
 Surface and Volume Properties
  Accessible surface: 739.858  Positive charged surface: 560.155  Negative charged surface: 179.703  Volume: 402.5
  Hydrophobic surface: 603.066  Hydrophilic surface: 136.792
 
 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


MMs02042363
IFLAB-ZINC04330470