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CHEMBRIDGE-ZINC04873167

 MMsINC code: MMs00808270
Type: Neutral
Formula: C20H18BrN3O
SMILES:   Brc1ccc(cc1)-c1nn(cc1\C=C/C(=O)N(C)C)-c1ccccc1
InChI:   InChI=1/C20H18BrN3O/c1-23(2)19(25)13-10-16-14-24(18-6-4-3-5-7-18)22-20(16)15-8-11-17(21)12-9-15/h3-14H,1-2H3/b13-10-

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Potential Energy
Epot(MMFF94)=108.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.288 g/mol  logS: -5.57032  SlogP: 4.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652268  Sterimol/B1: 2.4747  Sterimol/B2: 3.61952  Sterimol/B3: 4.60097
  Sterimol/B4: 10.4099  Sterimol/L: 16.3742 
 
 Surface and Volume Properties
  Accessible surface: 629.561  Positive charged surface: 340.873  Negative charged surface: 288.688  Volume: 349
  Hydrophobic surface: 592.044  Hydrophilic surface: 37.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.