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IBS-ZINC02118333

 MMsINC code: MMs01789413
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1ccc(NC(=O)C(N2CCC2=O)c2c3cc(OC)ccc3[nH]c2)cc1
InChI:   InChI=1/C21H21N3O4/c1-27-14-5-3-13(4-6-14)23-21(26)20(24-10-9-19(24)25)17-12-22-18-8-7-15(28-2)11-16(17)18/h3-8,11-12,20,22H,9-10H2,1-2H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.84287  SlogP: 3.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123612  Sterimol/B1: 3.82817  Sterimol/B2: 4.10286  Sterimol/B3: 6.01769
  Sterimol/B4: 8.6713  Sterimol/L: 15.6932 
 
 Surface and Volume Properties
  Accessible surface: 650.335  Positive charged surface: 376.054  Negative charged surface: 186.892  Volume: 356.375
  Hydrophobic surface: 529.398  Hydrophilic surface: 120.937
 
 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: no related molecules available.