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NCID-ZINC05340377

 MMsINC code: MMs02452983
Type: Neutral
Formula: C19H17BrN2O2
SMILES:   BrC1(C#N)C(C(OC)C(NC1=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H17BrN2O2/c1-24-17-15(13-8-4-2-5-9-13)19(20,12-21)18(23)22-16(17)14-10-6-3-7-11-14/h2-11,15-17H,1H3,(H,22,23)/t15-,16+,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.261 g/mol  logS: -4.99732  SlogP: 3.82898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162108  Sterimol/B1: 2.44086  Sterimol/B2: 3.48007  Sterimol/B3: 4.82516
  Sterimol/B4: 7.99198  Sterimol/L: 14.2384 
 
 Surface and Volume Properties
  Accessible surface: 540.289  Positive charged surface: 275.867  Negative charged surface: 264.422  Volume: 325.375
  Hydrophobic surface: 373.963  Hydrophilic surface: 166.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.