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PUBCHEM-ZINC00602591

 MMsINC code: MMs02711518
Type: Neutral
Formula: C22H19BrN6O
SMILES:   Brc1cc(ccc1)-c1c2c(nc(c1)-c1ccc(nc1)N1CCOCC1)ncnc2N
InChI:   InChI=1/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.339 g/mol  logS: -7.32944  SlogP: 3.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297046  Sterimol/B1: 2.27832  Sterimol/B2: 4.3394  Sterimol/B3: 5.50699
  Sterimol/B4: 8.70465  Sterimol/L: 17.0363 
 
 Surface and Volume Properties
  Accessible surface: 672.384  Positive charged surface: 421.54  Negative charged surface: 238.354  Volume: 390
  Hydrophobic surface: 506.401  Hydrophilic surface: 165.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.