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PUBCHEM-ZINC00975136

 MMsINC code: MMs02747386
Type: Neutral
Formula: C19H18BrN3O3
SMILES:   Brc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c(O)cc1
InChI:   InChI=1/C19H18BrN3O3/c1-10-5-3-4-6-14(10)22-18(25)16-11(2)21-19(26)23-17(16)13-9-12(20)7-8-15(13)24/h3-9,17,24H,1-2H3,(H,22,25)(H2,21,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=56.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.275 g/mol  logS: -4.99473  SlogP: 3.82522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275417  Sterimol/B1: 3.18177  Sterimol/B2: 5.02831  Sterimol/B3: 6.46358
  Sterimol/B4: 6.66455  Sterimol/L: 14.4582 
 
 Surface and Volume Properties
  Accessible surface: 583.676  Positive charged surface: 290.537  Negative charged surface: 293.138  Volume: 344.25
  Hydrophobic surface: 442.881  Hydrophilic surface: 140.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.