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CHEMBLOCK-ZINC01178323

 MMsINC code: MMs00517268
Type: Neutral
Formula: C18H21BrN4O
SMILES:   Brc1ccc(nc1)NC(=O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H21BrN4O/c19-16-6-7-17(20-12-16)21-18(24)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.297 g/mol  logS: -3.443  SlogP: 2.8668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537172  Sterimol/B1: 2.59403  Sterimol/B2: 3.01858  Sterimol/B3: 4.61078
  Sterimol/B4: 7.37645  Sterimol/L: 18.3177 
 
 Surface and Volume Properties
  Accessible surface: 631.029  Positive charged surface: 398.817  Negative charged surface: 232.212  Volume: 341.125
  Hydrophobic surface: 569.381  Hydrophilic surface: 61.648
 
 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


MMs00517269
CHEMBLOCK-ZINC01178323