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CHEMDIV-ZINC06750135

 MMsINC code: MMs01012911
Type: Neutral
Formula: C16H19BrN2O3
SMILES:   Brc1cc(CNC(=O)c2noc(c2)CC(C)C)c(OC)cc1
InChI:   InChI=1/C16H19BrN2O3/c1-10(2)6-13-8-14(19-22-13)16(20)18-9-11-7-12(17)4-5-15(11)21-3/h4-5,7-8,10H,6,9H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.243 g/mol  logS: -4.78455  SlogP: 3.84057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550144  Sterimol/B1: 3.38554  Sterimol/B2: 3.46798  Sterimol/B3: 4.68432
  Sterimol/B4: 6.32226  Sterimol/L: 17.5334 
 
 Surface and Volume Properties
  Accessible surface: 612.157  Positive charged surface: 357.789  Negative charged surface: 254.368  Volume: 313.875
  Hydrophobic surface: 484.207  Hydrophilic surface: 127.95
 
 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: no related molecules available.