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NIH-ZINC04101564

 MMsINC code: MMs02531431
Type: Neutral
Formula: C22H24BrN5O
SMILES:   Brc1cc(cnc1)C(=O)Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1
InChI:   InChI=1/C22H24BrN5O/c1-3-27-6-8-28(9-7-27)21-10-15(2)19-12-18(4-5-20(19)26-21)25-22(29)16-11-17(23)14-24-13-16/h4-5,10-14H,3,6-9H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.372 g/mol  logS: -4.86219  SlogP: 4.09492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244592  Sterimol/B1: 2.44616  Sterimol/B2: 4.17485  Sterimol/B3: 4.6712
  Sterimol/B4: 5.17624  Sterimol/L: 22.2324 
 
 Surface and Volume Properties
  Accessible surface: 701.349  Positive charged surface: 454.546  Negative charged surface: 242.502  Volume: 398.25
  Hydrophobic surface: 596.841  Hydrophilic surface: 104.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs02531432
NIH-ZINC04101564