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CHEMBRIDGE-ZINC02869021

 MMsINC code: MMs00729964
Type: Neutral
Formula: C16H18BrN3O2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccccc1N1CCN(CC1)C
InChI:   InChI=1/C16H18BrN3O2/c1-19-8-10-20(11-9-19)13-5-3-2-4-12(13)18-16(21)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.243 g/mol  logS: -4.48223  SlogP: 3.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953191  Sterimol/B1: 3.50387  Sterimol/B2: 3.77392  Sterimol/B3: 4.22947
  Sterimol/B4: 9.16791  Sterimol/L: 13.9256 
 
 Surface and Volume Properties
  Accessible surface: 575.305  Positive charged surface: 351.897  Negative charged surface: 223.408  Volume: 309.75
  Hydrophobic surface: 521.191  Hydrophilic surface: 54.114
 
 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


MMs00729965
CHEMBRIDGE-ZINC02869021