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PUBCHEM-ZINC04489176

 MMsINC code: MMs03125613
Type: Neutral
Formula: C23H25BrN4O
SMILES:   Brc1cc2c(nc(cc2C(=O)NN2CCN(CC2)C)-c2ccc(cc2)CC)cc1
InChI:   InChI=1/C23H25BrN4O/c1-3-16-4-6-17(7-5-16)22-15-20(19-14-18(24)8-9-21(19)25-22)23(29)26-28-12-10-27(2)11-13-28/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.384 g/mol  logS: -6.41386  SlogP: 4.11887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378616  Sterimol/B1: 2.24407  Sterimol/B2: 2.66149  Sterimol/B3: 4.47734
  Sterimol/B4: 12.268  Sterimol/L: 17.9683 
 
 Surface and Volume Properties
  Accessible surface: 731.722  Positive charged surface: 451.008  Negative charged surface: 268.277  Volume: 410.25
  Hydrophobic surface: 656.343  Hydrophilic surface: 75.379
 
 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


MMs03125614
PUBCHEM-ZINC04489176