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PUBCHEM-ZINC00570322

MMsINC code: MMs02706394

Type: Neutral
Formula: C20H22N2O2
SMILES:   o1c2c(nc1-c1cc(NC(=O)CC)ccc1)cc(cc2)C(CC)C
InChI:   InChI=1/C20H22N2O2/c1-4-13(3)14-9-10-18-17(12-14)22-20(24-18)15-7-6-8-16(11-15)21-19(23)5-2/h6-13H,4-5H2,1-3H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -7.13135  SlogP: 5.3568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278762  Sterimol/B1: 2.293  Sterimol/B2: 4.78372  Sterimol/B3: 4.89882
  Sterimol/B4: 6.48516  Sterimol/L: 18.3163 
 
 Surface and Volume Properties
  Accessible surface: 618.041  Positive charged surface: 406.638  Negative charged surface: 211.403  Volume: 328.75
  Hydrophobic surface: 473.425  Hydrophilic surface: 144.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.