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PUBCHEM-ZINC05985955

 MMsINC code: MMs03478032
Type: Tautomer
Formula: C20H21N3O4
SMILES:   Oc1cc(ccc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C20H21N3O4/c1-22(2)10-11-23-17(14-4-3-5-15(24)12-14)16(19(26)20(23)27)18(25)13-6-8-21-9-7-13/h3-9,12,17,24-25H,10-11H2,1-2H3/b18-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -2.1404  SlogP: 1.866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108196  Sterimol/B1: 2.38824  Sterimol/B2: 4.51827  Sterimol/B3: 5.23781
  Sterimol/B4: 6.81917  Sterimol/L: 16.0046 
 
 Surface and Volume Properties
  Accessible surface: 595.277  Positive charged surface: 444.956  Negative charged surface: 150.321  Volume: 346.75
  Hydrophobic surface: 431.082  Hydrophilic surface: 164.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03478029
PUBCHEM-ZINC05985955