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ENAMINE-ZINC03453336

 MMsINC code: MMs01452147
Type: Neutral
Formula: C22H22N2O3
SMILES:   o1nc(C)c(COc2ccc(cc2)C(=O)N2CCc3c(C2)cccc3)c1C
InChI:   InChI=1/C22H22N2O3/c1-15-21(16(2)27-23-15)14-26-20-9-7-18(8-10-20)22(25)24-12-11-17-5-3-4-6-19(17)13-24/h3-10H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -4.4682  SlogP: 4.60171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557593  Sterimol/B1: 2.49764  Sterimol/B2: 2.72966  Sterimol/B3: 4.64438
  Sterimol/B4: 8.00243  Sterimol/L: 17.2657 
 
 Surface and Volume Properties
  Accessible surface: 644.88  Positive charged surface: 377.552  Negative charged surface: 267.328  Volume: 353.875
  Hydrophobic surface: 577.279  Hydrophilic surface: 67.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.