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CHEMDIV-ZINC03615353

 MMsINC code: MMs00911361
Type: Neutral
Formula: C22H21N3O5
SMILES:   O(C)c1ccc(cc1)C(NC(=O)C=1C=CC(=O)NC=1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H21N3O5/c1-29-17-8-3-14(4-9-17)20(25-21(27)15-5-12-19(26)23-13-15)22(28)24-16-6-10-18(30-2)11-7-16/h3-13,20H,1-2H3,(H,23,26)(H,24,28)(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -4.73759  SlogP: 2.1652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935927  Sterimol/B1: 2.34761  Sterimol/B2: 2.53589  Sterimol/B3: 5.68704
  Sterimol/B4: 12.0412  Sterimol/L: 17.738 
 
 Surface and Volume Properties
  Accessible surface: 695.161  Positive charged surface: 436.571  Negative charged surface: 258.59  Volume: 377.625
  Hydrophobic surface: 535.335  Hydrophilic surface: 159.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.