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PUBCHEM-ZINC05911389

 MMsINC code: MMs03441147
Type: Neutral
Formula: C20H21BrN2O2
SMILES:   Brc1cc2C3N(N=C(C3)c3cc(OC)ccc3)C(Oc2cc1)C(C)C
InChI:   InChI=1/C20H21BrN2O2/c1-12(2)20-23-18(16-10-14(21)7-8-19(16)25-20)11-17(22-23)13-5-4-6-15(9-13)24-3/h4-10,12,18,20H,11H2,1-3H3/t18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=99.2759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.304 g/mol  logS: -5.30756  SlogP: 5.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759325  Sterimol/B1: 2.2641  Sterimol/B2: 3.64516  Sterimol/B3: 3.81102
  Sterimol/B4: 10.2806  Sterimol/L: 15.4624 
 
 Surface and Volume Properties
  Accessible surface: 618.152  Positive charged surface: 363.297  Negative charged surface: 254.854  Volume: 349.75
  Hydrophobic surface: 545.481  Hydrophilic surface: 72.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.