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NCID-ZINC05161269

 MMsINC code: MMs02445572
Type: Neutral
Formula: C21H27BrN6
SMILES:   BrCCNc1ccc(cc1)CCCC1(N=C(N=C(N)N1c1ccccc1)N)C
InChI:   InChI=1/C21H27BrN6/c1-21(13-5-6-16-9-11-17(12-10-16)25-15-14-22)27-19(23)26-20(24)28(21)18-7-3-2-4-8-18/h2-4,7-12,25H,5-6,13-15H2,1H3,(H4,23,24,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.393 g/mol  logS: -5.92061  SlogP: 3.68187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0589748  Sterimol/B1: 2.29325  Sterimol/B2: 4.63939  Sterimol/B3: 5.12734
  Sterimol/B4: 6.80524  Sterimol/L: 20.2225 
 
 Surface and Volume Properties
  Accessible surface: 719.174  Positive charged surface: 434.289  Negative charged surface: 284.885  Volume: 401.75
  Hydrophobic surface: 440.308  Hydrophilic surface: 278.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.