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ENAMINE-ZINC03246071

 MMsINC code: MMs01327718
Type: Neutral
Formula: C23H19BrN4O3
SMILES:   Brc1ccc(cc1)C1c2c(OC(=N)C1C#N)n(c(N)c2C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C23H19BrN4O3/c1-2-30-23(29)19-18-17(13-8-10-14(24)11-9-13)16(12-25)21(27)31-22(18)28(20(19)26)15-6-4-3-5-7-15/h3-11,16-17,27H,2,26H2,1H3/b27-21-/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.334 g/mol  logS: -6.60754  SlogP: 4.64005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203741  Sterimol/B1: 2.22213  Sterimol/B2: 5.70544  Sterimol/B3: 5.7647
  Sterimol/B4: 11.2035  Sterimol/L: 15.0334 
 
 Surface and Volume Properties
  Accessible surface: 700.182  Positive charged surface: 345.656  Negative charged surface: 354.526  Volume: 403.875
  Hydrophobic surface: 483.582  Hydrophilic surface: 216.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.