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IBS-ZINC02138815

 MMsINC code: MMs01794437
Type: Neutral
Formula: C22H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NC(CC(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-14(2)12-18(22(28)29)24-20(26)19(15-8-4-3-5-9-15)25-13-23-17-11-7-6-10-16(17)21(25)27/h3-11,13-14,18-19H,12H2,1-2H3,(H,24,26)(H,28,29)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.47747  SlogP: 3.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173826  Sterimol/B1: 2.85466  Sterimol/B2: 3.58308  Sterimol/B3: 6.74283
  Sterimol/B4: 8.73444  Sterimol/L: 16.5756 
 
 Surface and Volume Properties
  Accessible surface: 652.675  Positive charged surface: 390.841  Negative charged surface: 261.834  Volume: 374
  Hydrophobic surface: 458.811  Hydrophilic surface: 193.864
 
 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


MMs01794438
IBS-ZINC02138815