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CHEMBLOCK-ZINC04742777

 MMsINC code: MMs00575519
Type: Neutral
Formula: C22H26N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C22H26N2O4/c1-14(2)17-11-9-16(10-12-17)13-19(21(26)23-15(3)22(27)28)24-20(25)18-7-5-4-6-8-18/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.36036  SlogP: 2.74037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861035  Sterimol/B1: 2.42245  Sterimol/B2: 3.15828  Sterimol/B3: 4.26744
  Sterimol/B4: 10.8477  Sterimol/L: 16.8232 
 
 Surface and Volume Properties
  Accessible surface: 683.535  Positive charged surface: 405.656  Negative charged surface: 277.879  Volume: 377
  Hydrophobic surface: 477.572  Hydrophilic surface: 205.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs00575520
CHEMBLOCK-ZINC04742777