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BACHEM-ZINC02392285

 MMsINC code: MMs00483139
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1n(cnc1)C)C(O)=O
InChI:   InChI=1/C22H21N3O4/c1-25-13-23-11-14(25)10-20(21(26)27)24-22(28)29-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,11,13,19-20H,10,12H2,1H3,(H,24,28)(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.569  SlogP: 3.31367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706287  Sterimol/B1: 2.48392  Sterimol/B2: 5.17389  Sterimol/B3: 5.37966
  Sterimol/B4: 6.43863  Sterimol/L: 17.0548 
 
 Surface and Volume Properties
  Accessible surface: 652.003  Positive charged surface: 419.894  Negative charged surface: 223.019  Volume: 369.25
  Hydrophobic surface: 507.949  Hydrophilic surface: 144.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00483140
BACHEM-ZINC02392285