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CHEMDIV-ZINC03615032

 MMsINC code: MMs00911315
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1CCOc2c1cc(NC(=O)C(N(C(=O)C)c1ccc(cc1)C(=O)N)(CC)C)cc2
InChI:   InChI=1/C22H25N3O5/c1-4-22(3,25(14(2)26)17-8-5-15(6-9-17)20(23)27)21(28)24-16-7-10-18-19(13-16)30-12-11-29-18/h5-10,13H,4,11-12H2,1-3H3,(H2,23,27)(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.84268  SlogP: 2.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132326  Sterimol/B1: 2.44005  Sterimol/B2: 3.61512  Sterimol/B3: 7.08532
  Sterimol/B4: 7.49817  Sterimol/L: 18.4917 
 
 Surface and Volume Properties
  Accessible surface: 642.973  Positive charged surface: 402.579  Negative charged surface: 240.394  Volume: 380
  Hydrophobic surface: 439.827  Hydrophilic surface: 203.146
 
 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: no related molecules available.