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CHEMDIV-ZINC06835614

 MMsINC code: MMs01045174
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N(CCC)c1ccccc1C
InChI:   InChI=1/C19H20N2O2/c1-3-12-21(17-10-6-4-8-14(17)2)19(22)13-16-15-9-5-7-11-18(15)23-20-16/h4-11H,3,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.64575  SlogP: 4.12189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154073  Sterimol/B1: 2.17582  Sterimol/B2: 2.84702  Sterimol/B3: 5.20965
  Sterimol/B4: 9.00088  Sterimol/L: 14.3461 
 
 Surface and Volume Properties
  Accessible surface: 559.473  Positive charged surface: 314.832  Negative charged surface: 241.013  Volume: 312.25
  Hydrophobic surface: 494.665  Hydrophilic surface: 64.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.