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CHEMDIV-ZINC06737203

 MMsINC code: MMs01005396
Type: Neutral
Formula: C18H17BrN2O2
SMILES:   Brc1ccc(NC(=O)c2c3c(CN(CCC)C3=O)ccc2)cc1
InChI:   InChI=1/C18H17BrN2O2/c1-2-10-21-11-12-4-3-5-15(16(12)18(21)23)17(22)20-14-8-6-13(19)7-9-14/h3-9H,2,10-11H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.25 g/mol  logS: -5.13678  SlogP: 4.3336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262818  Sterimol/B1: 2.42785  Sterimol/B2: 2.85893  Sterimol/B3: 3.10783
  Sterimol/B4: 9.01199  Sterimol/L: 17.0215 
 
 Surface and Volume Properties
  Accessible surface: 587.627  Positive charged surface: 325.194  Negative charged surface: 262.433  Volume: 317.375
  Hydrophobic surface: 507.084  Hydrophilic surface: 80.543
 
 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: no related molecules available.