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IBS-ZINC01825434

 MMsINC code: MMs01777600
Type: Neutral
Formula: C20H24BrN3O
SMILES:   Brc1cc(CNc2nc3c(n2CCCCCC)cccc3)c(O)cc1
InChI:   InChI=1/C20H24BrN3O/c1-2-3-4-7-12-24-18-9-6-5-8-17(18)23-20(24)22-14-15-13-16(21)10-11-19(15)25/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.336 g/mol  logS: -6.66777  SlogP: 6.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102581  Sterimol/B1: 2.31224  Sterimol/B2: 3.51421  Sterimol/B3: 5.38301
  Sterimol/B4: 12.358  Sterimol/L: 15.6374 
 
 Surface and Volume Properties
  Accessible surface: 683.877  Positive charged surface: 405.421  Negative charged surface: 278.456  Volume: 364.75
  Hydrophobic surface: 584.206  Hydrophilic surface: 99.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.