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IBS-ZINC04029269

 MMsINC code: MMs01875841
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C)c1ccc(cc1COC)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C22H24N2O4/c1-26-12-14-10-13(8-9-19(14)27-2)20-21-16(11-18(24-20)22(25)28-3)15-6-4-5-7-17(15)23-21/h4-10,18,20,23-24H,11-12H2,1-3H3/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.09472  SlogP: 3.46147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208532  Sterimol/B1: 2.49705  Sterimol/B2: 6.81662  Sterimol/B3: 7.30631
  Sterimol/B4: 8.38279  Sterimol/L: 15.1798 
 
 Surface and Volume Properties
  Accessible surface: 669.947  Positive charged surface: 510.738  Negative charged surface: 154.597  Volume: 368.75
  Hydrophobic surface: 593.686  Hydrophilic surface: 76.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01875842
IBS-ZINC04029269