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CHEMDIV-ZINC02715025

 MMsINC code: MMs00885456
Type: Neutral
Formula: C22H21BrN4O2
SMILES:   Brc1ccc(-n2cc(c3c2ncnc3NCCOCCO)-c2ccccc2)cc1
InChI:   InChI=1/C22H21BrN4O2/c23-17-6-8-18(9-7-17)27-14-19(16-4-2-1-3-5-16)20-21(25-15-26-22(20)27)24-10-12-29-13-11-28/h1-9,14-15,28H,10-13H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.34 g/mol  logS: -7.09716  SlogP: 4.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789667  Sterimol/B1: 2.47849  Sterimol/B2: 2.98498  Sterimol/B3: 5.48277
  Sterimol/B4: 9.09286  Sterimol/L: 19.2994 
 
 Surface and Volume Properties
  Accessible surface: 679.05  Positive charged surface: 406.498  Negative charged surface: 267.93  Volume: 393.125
  Hydrophobic surface: 552.006  Hydrophilic surface: 127.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.