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NCID-ZINC05722009

 MMsINC code: MMs02488993
Type: Neutral
Formula: C19H20BrNO3
SMILES:   Brc1cc(ccc1OC)CC1=NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C19H20BrNO3/c1-22-17-5-4-12(8-15(17)20)9-16-14-11-19(24-3)18(23-2)10-13(14)6-7-21-16/h4-5,8,10-11H,6-7,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.277 g/mol  logS: -5.03933  SlogP: 4.06274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597696  Sterimol/B1: 2.41416  Sterimol/B2: 4.69739  Sterimol/B3: 6.10213
  Sterimol/B4: 6.1067  Sterimol/L: 18.3665 
 
 Surface and Volume Properties
  Accessible surface: 627.69  Positive charged surface: 450.349  Negative charged surface: 177.341  Volume: 337.5
  Hydrophobic surface: 602.202  Hydrophilic surface: 25.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.