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NANOSIN-ZINC02027271

MMsINC code: MMs02201773

Type: Neutral
Formula: C17H18BrNO
SMILES:   Brc1cc(C(=O)c2ccccc2)c(NCCCC)cc1
InChI:   InChI=1/C17H18BrNO/c1-2-3-11-19-16-10-9-14(18)12-15(16)17(20)13-7-5-4-6-8-13/h4-10,12,19H,2-3,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.241 g/mol  logS: -5.38874  SlogP: 4.8921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13164  Sterimol/B1: 4.04421  Sterimol/B2: 4.38727  Sterimol/B3: 4.99375
  Sterimol/B4: 7.87053  Sterimol/L: 13.7455 
 
 Surface and Volume Properties
  Accessible surface: 558.871  Positive charged surface: 294.537  Negative charged surface: 264.334  Volume: 299.25
  Hydrophobic surface: 499.584  Hydrophilic surface: 59.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.