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CHEMBRIDGE-ZINC04872865

 MMsINC code: MMs00808169
Type: Neutral
Formula: C18H22BrN3O2
SMILES:   Brc1ccc(OCC(O)CN2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C18H22BrN3O2/c19-15-4-6-17(7-5-15)24-14-16(23)13-21-9-11-22(12-10-21)18-3-1-2-8-20-18/h1-8,16,23H,9-14H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.297 g/mol  logS: -3.14471  SlogP: 2.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236112  Sterimol/B1: 3.39162  Sterimol/B2: 3.45598  Sterimol/B3: 3.5578
  Sterimol/B4: 4.79708  Sterimol/L: 21.8333 
 
 Surface and Volume Properties
  Accessible surface: 642.35  Positive charged surface: 403.79  Negative charged surface: 238.56  Volume: 343.25
  Hydrophobic surface: 571.424  Hydrophilic surface: 70.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00808170
CHEMBRIDGE-ZINC04872865