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OTAVA-ZINC04820492

 MMsINC code: MMs02586261
Type: Neutral
Formula: C27H22BrN3O3
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCc1ccnc
c1
InChI:   InChI=1/C27H22BrN3O3/c1-18-2-4-21(5-3-18)26(32)31-24(27(33)30-17-19-12-14-29-15-13-19)16-23-10-11-25(34-23)20-6-8-22(28)9-7-20/h2-16H,17H2,1H3,(H,30,33)(H,31,32)/b24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.395 g/mol  logS: -8.26367  SlogP: 5.76622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607396  Sterimol/B1: 2.12863  Sterimol/B2: 3.88056  Sterimol/B3: 4.32367
  Sterimol/B4: 11.9751  Sterimol/L: 18.1579 
 
 Surface and Volume Properties
  Accessible surface: 755.85  Positive charged surface: 400.567  Negative charged surface: 355.284  Volume: 456.625
  Hydrophobic surface: 669.564  Hydrophilic surface: 86.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.