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NCID-ZINC01633845

 MMsINC code: MMs02277958
Type: Neutral
Formula: C22H21BrN6O4
SMILES:   Brc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3NC(=O)C(N)C)cc2C)nc1
InChI:   InChI=1/C22H21BrN6O4/c1-12-9-15(7-8-18(12)33-22-25-10-14(23)11-26-22)27-21(32)29-20(31)16-5-3-4-6-17(16)28-19(30)13(2)24/h3-11,13H,24H2,1-2H3,(H,28,30)(H2,27,29,31,32)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.352 g/mol  logS: -6.34223  SlogP: 3.58742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429958  Sterimol/B1: 2.2298  Sterimol/B2: 5.05241  Sterimol/B3: 6.81136
  Sterimol/B4: 7.27272  Sterimol/L: 21.5319 
 
 Surface and Volume Properties
  Accessible surface: 777.037  Positive charged surface: 445.952  Negative charged surface: 331.085  Volume: 423.75
  Hydrophobic surface: 561.302  Hydrophilic surface: 215.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02277959
NCID-ZINC01633845