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ENAMINE-ZINC03214931

 MMsINC code: MMs01309217
Type: Neutral
Formula: C19H19BrN2O
SMILES:   Brc1ccccc1C(=O)Nc1c2CCCCc2nc2c1CCC2
InChI:   InChI=1/C19H19BrN2O/c20-15-9-3-1-6-12(15)19(23)22-18-13-7-2-4-10-16(13)21-17-11-5-8-14(17)18/h1,3,6,9H,2,4-5,7-8,10-11H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.278 g/mol  logS: -4.84952  SlogP: 4.46378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113314  Sterimol/B1: 2.4996  Sterimol/B2: 5.20685  Sterimol/B3: 6.55945
  Sterimol/B4: 6.82014  Sterimol/L: 14.3703 
 
 Surface and Volume Properties
  Accessible surface: 570.558  Positive charged surface: 345.458  Negative charged surface: 225.1  Volume: 320.75
  Hydrophobic surface: 545.777  Hydrophilic surface: 24.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.