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IBS-ZINC06623773

 MMsINC code: MMs01957662
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(CC)c1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C23H21N3O4/c1-3-30-19-11-7-5-9-15(19)20-21-16(14-8-4-6-10-17(14)25-21)12-18(26-20)22(27)24-13(2)23(28)29/h4-13,25H,3H2,1-2H3,(H,24,27)(H,28,29)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.65819  SlogP: 3.9847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127817  Sterimol/B1: 2.22572  Sterimol/B2: 5.18837  Sterimol/B3: 6.49447
  Sterimol/B4: 7.46381  Sterimol/L: 16.696 
 
 Surface and Volume Properties
  Accessible surface: 663.394  Positive charged surface: 381.007  Negative charged surface: 268.163  Volume: 376.75
  Hydrophobic surface: 475.393  Hydrophilic surface: 188.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01957663
IBS-ZINC06623773