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COMGENEX-ZINC06775981

MMsINC code: MMs01208189

Type: Tautomer
Formula: C22H23N3O4
SMILES:   o1cccc1CNC(=O)\C=C(\O)/N1CCn2c(ccc2)C1c1cc(OC)ccc1
InChI:   InChI=1/C22H23N3O4/c1-28-17-6-2-5-16(13-17)22-19-8-3-9-24(19)10-11-25(22)21(27)14-20(26)23-15-18-7-4-12-29-18/h2-9,12-14,22,27H,10-11,15H2,1H3,(H,23,26)/b21-14+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -3.6415  SlogP: 3.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989393  Sterimol/B1: 3.74275  Sterimol/B2: 4.80979  Sterimol/B3: 5.35349
  Sterimol/B4: 5.41813  Sterimol/L: 19.2522 
 
 Surface and Volume Properties
  Accessible surface: 658.775  Positive charged surface: 435.216  Negative charged surface: 223.559  Volume: 374.5
  Hydrophobic surface: 543.139  Hydrophilic surface: 115.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs01208185
COMGENEX-ZINC06775981