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FDA-ZINC03831198

 MMsINC code: MMs01727125
Type: Tautomer
Formula: C26H29N3O6
SMILES:   O(C(=O)C1C(C(C(OC)=O)C(=NC1=C)C)c1cc([N+](=O)[O-])ccc1)CCN(C
c1ccccc1)C
InChI:   InChI=1/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22-24H,2,13-14,16H2,1,3-4H3/t22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.533 g/mol  logS: -5.22389  SlogP: 4.0136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13598  Sterimol/B1: 2.40522  Sterimol/B2: 4.0987  Sterimol/B3: 5.23351
  Sterimol/B4: 11.0693  Sterimol/L: 18.6399 
 
 Surface and Volume Properties
  Accessible surface: 775.71  Positive charged surface: 476.636  Negative charged surface: 299.074  Volume: 451.875
  Hydrophobic surface: 605.586  Hydrophilic surface: 170.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01727124
FDA-ZINC03831198