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CHEMDIV-ZINC02773648

 MMsINC code: MMs00887894
Type: Neutral
Formula: C21H22BrN3O
SMILES:   Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(C)C
InChI:   InChI=1/C21H22BrN3O/c1-25(2)13-5-12-23-21(26)18-14-20(15-8-10-16(22)11-9-15)24-19-7-4-3-6-17(18)19/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.331 g/mol  logS: -5.70478  SlogP: 4.3458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151937  Sterimol/B1: 2.37538  Sterimol/B2: 3.77367  Sterimol/B3: 7.13948
  Sterimol/B4: 8.49297  Sterimol/L: 16.727 
 
 Surface and Volume Properties
  Accessible surface: 680.757  Positive charged surface: 402.918  Negative charged surface: 266.505  Volume: 369.375
  Hydrophobic surface: 622.824  Hydrophilic surface: 57.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00887895
CHEMDIV-ZINC02773648