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CHEMDIV-ZINC06819595

 MMsINC code: MMs01043128
Type: Neutral
Formula: C20H18BrN3O2
SMILES:   Brc1ccc(N(C(=O)Cn2ncc3c2-c2cc(ccc2OC3)C)C)cc1
InChI:   InChI=1/C20H18BrN3O2/c1-13-3-8-18-17(9-13)20-14(12-26-18)10-22-24(20)11-19(25)23(2)16-6-4-15(21)5-7-16/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.287 g/mol  logS: -5.73764  SlogP: 4.70922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160732  Sterimol/B1: 2.38452  Sterimol/B2: 3.53412  Sterimol/B3: 5.87034
  Sterimol/B4: 9.42705  Sterimol/L: 15.5249 
 
 Surface and Volume Properties
  Accessible surface: 608.037  Positive charged surface: 343.821  Negative charged surface: 264.216  Volume: 350.5
  Hydrophobic surface: 538.283  Hydrophilic surface: 69.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.