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CHEMBRIDGE-ZINC02841131

 MMsINC code: MMs00724470
Type: Neutral
Formula: C22H22BrN3O2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C22H22BrN3O2/c23-21-11-10-20(28-21)22(27)24-18-6-8-19(9-7-18)26-14-12-25(13-15-26)16-17-4-2-1-3-5-17/h1-11H,12-16H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.341 g/mol  logS: -6.25013  SlogP: 4.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043574  Sterimol/B1: 3.17601  Sterimol/B2: 3.25777  Sterimol/B3: 4.85465
  Sterimol/B4: 6.18007  Sterimol/L: 21.4533 
 
 Surface and Volume Properties
  Accessible surface: 697.597  Positive charged surface: 389.254  Negative charged surface: 308.344  Volume: 384.875
  Hydrophobic surface: 625.319  Hydrophilic surface: 72.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00724471
CHEMBRIDGE-ZINC02841131