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CHEMDIV-ZINC06837669

 MMsINC code: MMs01045235
Type: Neutral
Formula: C19H18N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CC(CC1)c1ccccc1
InChI:   InChI=1/C19H18N2O2/c22-19(12-17-16-8-4-5-9-18(16)23-20-17)21-11-10-15(13-21)14-6-2-1-3-7-14/h1-9,15H,10-13H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.18698  SlogP: 3.38637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616028  Sterimol/B1: 2.62871  Sterimol/B2: 2.9974  Sterimol/B3: 4.2553
  Sterimol/B4: 5.54878  Sterimol/L: 17.4159 
 
 Surface and Volume Properties
  Accessible surface: 569.692  Positive charged surface: 329.605  Negative charged surface: 236.023  Volume: 303.75
  Hydrophobic surface: 515.168  Hydrophilic surface: 54.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.