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PUBCHEM-ZINC06044926

 MMsINC code: MMs03511382
Type: Neutral
Formula: C22H28N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1ccccc1C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H28N2O2/c1-16-7-4-5-9-20(16)21(17-10-12-19(13-11-17)23(2)3)24-14-6-8-18(15-24)22(25)26/h4-5,7,9-13,18,21H,6,8,14-15H2,1-3H3,(H,25,26)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -3.73026  SlogP: 4.04252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204869  Sterimol/B1: 2.16364  Sterimol/B2: 3.72647  Sterimol/B3: 6.52438
  Sterimol/B4: 10.4757  Sterimol/L: 14.5507 
 
 Surface and Volume Properties
  Accessible surface: 621.414  Positive charged surface: 448.235  Negative charged surface: 173.18  Volume: 365.75
  Hydrophobic surface: 529.734  Hydrophilic surface: 91.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.