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IBS-ZINC02118331

 MMsINC code: MMs01789412
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.663 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: 0.133883  Sterimol/B1: 3.71161  Sterimol/B2: 4.14402  Sterimol/B3: 7.08542
  Sterimol/B4: 7.74938  Sterimol/L: 15.0476 
 
 Surface and Volume Properties
  Accessible surface: 645.243  Positive charged surface: 372.341  Negative charged surface: 187.101  Volume: 356.625
  Hydrophobic surface: 522.232  Hydrophilic surface: 123.011
 
 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.