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IBS-ZINC02766058

 MMsINC code: MMs01870131
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C(C)C)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H24N2O4/c1-12(2)28-18-9-8-13(10-19(18)27-3)20-21-15(11-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-10,12,17,20,23-24H,11H2,1-3H3,(H,25,26)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.27099  SlogP: 3.74747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103021  Sterimol/B1: 2.36038  Sterimol/B2: 5.86037  Sterimol/B3: 6.33748
  Sterimol/B4: 6.4579  Sterimol/L: 16.5993 
 
 Surface and Volume Properties
  Accessible surface: 637.573  Positive charged surface: 418.717  Negative charged surface: 214.23  Volume: 363.375
  Hydrophobic surface: 457.438  Hydrophilic surface: 180.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.