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CHEMBRIDGE-ZINC02865358

 MMsINC code: MMs00729251
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccccc1C(CC)C)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O2/c1-4-16(3)19-7-5-6-8-20(19)23-22(26)17-13-21(25)24(14-17)18-11-9-15(2)10-12-18/h5-12,16-17H,4,13-14H2,1-3H3,(H,23,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.4447  SlogP: 4.50012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320547  Sterimol/B1: 1.99286  Sterimol/B2: 2.56302  Sterimol/B3: 4.52672
  Sterimol/B4: 8.94261  Sterimol/L: 18.1499 
 
 Surface and Volume Properties
  Accessible surface: 635.857  Positive charged surface: 399.534  Negative charged surface: 236.323  Volume: 359.25
  Hydrophobic surface: 532.988  Hydrophilic surface: 102.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.