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NANOSIN-ZINC01497996

 MMsINC code: MMs02194047
Type: Neutral
Formula: C21H20BrN2O2+
SMILES:   Brc1ccc(cc1)C1(O)[N+](=C2N(C1)C=CC=C2)Cc1ccc(OC)cc1
InChI:   InChI=1/C21H20BrN2O2/c1-26-19-11-5-16(6-12-19)14-24-20-4-2-3-13-23(20)15-21(24,25)17-7-9-18(22)10-8-17/h2-13,25H,14-15H2,1H3/q+1/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.307 g/mol  logS: -5.22757  SlogP: 4.191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179182  Sterimol/B1: 3.22494  Sterimol/B2: 3.83041  Sterimol/B3: 4.99875
  Sterimol/B4: 8.62615  Sterimol/L: 13.4816 
 
 Surface and Volume Properties
  Accessible surface: 579.536  Positive charged surface: 341.129  Negative charged surface: 238.407  Volume: 353.5
  Hydrophobic surface: 519.439  Hydrophilic surface: 60.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.