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OTAVA-ZINC05510877

 MMsINC code: MMs02598954
Type: Ionized
Formula: C18H15BrN3O2-
SMILES:   Brc1cc2c(ncc(C(=O)[O-])c2Nc2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C18H16BrN3O2/c1-22(2)13-6-4-12(5-7-13)21-17-14-9-11(19)3-8-16(14)20-10-15(17)18(23)24/h3-10H,1-2H3,(H,20,21)(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.241 g/mol  logS: -4.84139  SlogP: 3.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621677  Sterimol/B1: 3.07453  Sterimol/B2: 4.30141  Sterimol/B3: 5.30423
  Sterimol/B4: 6.62689  Sterimol/L: 14.8149 
 
 Surface and Volume Properties
  Accessible surface: 580.313  Positive charged surface: 326.091  Negative charged surface: 250.685  Volume: 323.25
  Hydrophobic surface: 477.39  Hydrophilic surface: 102.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02598953
OTAVA-ZINC05510877