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ENAMINE-ZINC06602760

MMsINC code: MMs01683974

Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(NCCC(=O)NC(C)c1ccc(cc1)CC(C)C)c1ccccc1
InChI:   InChI=1/C22H28N2O2/c1-16(2)15-18-9-11-19(12-10-18)17(3)24-21(25)13-14-23-22(26)20-7-5-4-6-8-20/h4-12,16-17H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -5.70019  SlogP: 3.97787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273232  Sterimol/B1: 2.41727  Sterimol/B2: 3.84838  Sterimol/B3: 4.89831
  Sterimol/B4: 5.89042  Sterimol/L: 22.7257 
 
 Surface and Volume Properties
  Accessible surface: 689.247  Positive charged surface: 439.936  Negative charged surface: 249.311  Volume: 370.625
  Hydrophobic surface: 552.105  Hydrophilic surface: 137.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.