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PUBCHEM-ZINC06262894

 MMsINC code: MMs03645576
Type: Neutral
Formula: C20H21BrN2O
SMILES:   Brc1ccc(cc1)C1=NN2C(C1)c1c(OC2CC(C)C)cccc1
InChI:   InChI=1/C20H21BrN2O/c1-13(2)11-20-23-18(16-5-3-4-6-19(16)24-20)12-17(22-23)14-7-9-15(21)10-8-14/h3-10,13,18,20H,11-12H2,1-2H3/t18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=97.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.305 g/mol  logS: -6.08585  SlogP: 5.4603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753922  Sterimol/B1: 2.23781  Sterimol/B2: 2.28998  Sterimol/B3: 4.59313
  Sterimol/B4: 9.05411  Sterimol/L: 17.1952 
 
 Surface and Volume Properties
  Accessible surface: 603.031  Positive charged surface: 334.563  Negative charged surface: 268.468  Volume: 343.25
  Hydrophobic surface: 541.839  Hydrophilic surface: 61.192
 
 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.