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IBS-ZINC02138676

 MMsINC code: MMs01794401
Type: Neutral
Formula: C23H25N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C23H25N3O4/c1-15(2)12-19(23(29)30)25-21(27)20(13-16-8-4-3-5-9-16)26-14-24-18-11-7-6-10-17(18)22(26)28/h3-11,14-15,19-20H,12-13H2,1-2H3,(H,25,27)(H,29,30)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.53894  SlogP: 3.02897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167891  Sterimol/B1: 2.56662  Sterimol/B2: 5.77168  Sterimol/B3: 6.03262
  Sterimol/B4: 7.20543  Sterimol/L: 16.0716 
 
 Surface and Volume Properties
  Accessible surface: 672.046  Positive charged surface: 396.401  Negative charged surface: 275.645  Volume: 394.125
  Hydrophobic surface: 483.102  Hydrophilic surface: 188.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01794402
IBS-ZINC02138676