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ENAMINE-ZINC03326541

MMsINC code: MMs01373580

Type: Neutral
Formula: C22H22N2O
SMILES:   O=C(Nc1ccc(cc1)C)C(Nc1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C22H22N2O/c1-16-11-13-19(14-12-16)24-22(25)21(18-8-4-3-5-9-18)23-20-10-6-7-17(2)15-20/h3-15,21,23H,1-2H3,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -5.89351  SlogP: 5.19084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758512  Sterimol/B1: 3.24121  Sterimol/B2: 4.18387  Sterimol/B3: 4.29423
  Sterimol/B4: 8.20485  Sterimol/L: 17.6785 
 
 Surface and Volume Properties
  Accessible surface: 633.743  Positive charged surface: 367.425  Negative charged surface: 266.318  Volume: 344.625
  Hydrophobic surface: 593.597  Hydrophilic surface: 40.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.