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PUBCHEM-ZINC05275509

 MMsINC code: MMs03229932
Type: Neutral
Formula: C21H23BrN2O
SMILES:   Brc1ccc(cc1)C1=NN2C(C1)c1c(OC2(C(C)(C)C)C)cccc1
InChI:   InChI=1/C21H23BrN2O/c1-20(2,3)21(4)24-18(16-7-5-6-8-19(16)25-21)13-17(23-24)14-9-11-15(22)12-10-14/h5-12,18H,13H2,1-4H3/t18-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=118.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.332 g/mol  logS: -5.96139  SlogP: 5.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128043  Sterimol/B1: 2.18062  Sterimol/B2: 4.53954  Sterimol/B3: 5.44526
  Sterimol/B4: 7.6418  Sterimol/L: 15.5573 
 
 Surface and Volume Properties
  Accessible surface: 598.496  Positive charged surface: 313.507  Negative charged surface: 284.989  Volume: 359.375
  Hydrophobic surface: 526.516  Hydrophilic surface: 71.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.