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PUBCHEM-ZINC00364141

MMsINC code: MMs02663500

Type: Neutral
Formula: C22H20N2O2
SMILES:   O=C(c1cc(ccc1)C(C(=O)Nc1ncc(cc1)C)C)c1ccccc1
InChI:   InChI=1/C22H20N2O2/c1-15-11-12-20(23-14-15)24-22(26)16(2)18-9-6-10-19(13-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -4.90451  SlogP: 4.36322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536893  Sterimol/B1: 2.45532  Sterimol/B2: 3.56884  Sterimol/B3: 4.78485
  Sterimol/B4: 8.12641  Sterimol/L: 19.1214 
 
 Surface and Volume Properties
  Accessible surface: 630.04  Positive charged surface: 377.925  Negative charged surface: 252.115  Volume: 344.75
  Hydrophobic surface: 531.275  Hydrophilic surface: 98.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.