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FDA-ZINC00896455

 MMsINC code: MMs01725285
Type: Tautomer
Formula: C16H19BrN2
SMILES:   Brc1ccc(cc1)C(CCN(C)C)c1ncccc1
InChI:   InChI=1/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.246 g/mol  logS: -3.1472  SlogP: 3.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17545  Sterimol/B1: 3.75895  Sterimol/B2: 3.93931  Sterimol/B3: 4.25717
  Sterimol/B4: 6.95455  Sterimol/L: 14.7287 
 
 Surface and Volume Properties
  Accessible surface: 542.006  Positive charged surface: 339.92  Negative charged surface: 202.086  Volume: 292.25
  Hydrophobic surface: 529.137  Hydrophilic surface: 12.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01725284
FDA-ZINC00896455