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PUBCHEM-ZINC05526536

 MMsINC code: MMs03297678
Type: Neutral
Formula: C18H20BrN3O
SMILES:   BrCCCCC(OC)(n1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C18H20BrN3O/c1-23-18(13-7-8-14-19,15-9-3-2-4-10-15)22-17-12-6-5-11-16(17)20-21-22/h2-6,9-12H,7-8,13-14H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.282 g/mol  logS: -4.71601  SlogP: 4.6555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176334  Sterimol/B1: 1.969  Sterimol/B2: 2.55321  Sterimol/B3: 5.51261
  Sterimol/B4: 8.63277  Sterimol/L: 16.5777 
 
 Surface and Volume Properties
  Accessible surface: 587.002  Positive charged surface: 319.532  Negative charged surface: 267.47  Volume: 330.5
  Hydrophobic surface: 445.379  Hydrophilic surface: 141.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.