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BACHEM-ZINC02392285

MMsINC code: MMs00483140

Type: Ionized
Formula: C22H20N3O4-
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)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.419 g/mol  logS: -4.82945  SlogP: 1.97897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847538  Sterimol/B1: 2.13764  Sterimol/B2: 4.98973  Sterimol/B3: 5.83153
  Sterimol/B4: 6.24986  Sterimol/L: 16.2363 
 
 Surface and Volume Properties
  Accessible surface: 610.415  Positive charged surface: 373.859  Negative charged surface: 225.687  Volume: 369.5
  Hydrophobic surface: 475.031  Hydrophilic surface: 135.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00483139
BACHEM-ZINC02392285