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PUBCHEM-ZINC03892263

 MMsINC code: MMs03083496
Type: Neutral
Formula: C19H20N2O2
SMILES:   OC(=O)CCCCCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C19H20N2O2/c22-18(23)12-2-1-7-13-20-19-14-8-3-5-10-16(14)21-17-11-6-4-9-15(17)19/h3-6,8-11H,1-2,7,12-13H2,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.09963  SlogP: 4.4449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409763  Sterimol/B1: 2.43032  Sterimol/B2: 2.88419  Sterimol/B3: 3.30156
  Sterimol/B4: 9.63787  Sterimol/L: 16.9657 
 
 Surface and Volume Properties
  Accessible surface: 577.15  Positive charged surface: 361.069  Negative charged surface: 208.93  Volume: 308.5
  Hydrophobic surface: 432.738  Hydrophilic surface: 144.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03083497
PUBCHEM-ZINC03892263