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IFLAB-ZINC04330432

 MMsINC code: MMs02042338
Type: Neutral
Formula: C22H28N4O4
SMILES:   O1CCOc2c1cc(NC(=O)C(=O)NCC(N(C)C)c1ccc(N(C)C)cc1)cc2
InChI:   InChI=1/C22H28N4O4/c1-25(2)17-8-5-15(6-9-17)18(26(3)4)14-23-21(27)22(28)24-16-7-10-19-20(13-16)30-12-11-29-19/h5-10,13,18H,11-12,14H2,1-4H3,(H,23,27)(H,24,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.60234  SlogP: 1.9769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263609  Sterimol/B1: 2.13153  Sterimol/B2: 3.87953  Sterimol/B3: 4.92014
  Sterimol/B4: 6.19015  Sterimol/L: 22.5096 
 
 Surface and Volume Properties
  Accessible surface: 717.533  Positive charged surface: 562.396  Negative charged surface: 155.137  Volume: 397.125
  Hydrophobic surface: 604.671  Hydrophilic surface: 112.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02042339
IFLAB-ZINC04330432