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CHEMBLOCK-ZINC01056394

 MMsINC code: MMs00511273
Type: Neutral
Formula: C21H22N2O4
SMILES:   O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C21H22N2O4/c1-14-8-9-17(15(2)12-14)22-20(25)18-10-11-19(24)23(18)21(26)27-13-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.7525  SlogP: 3.83614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850009  Sterimol/B1: 2.38477  Sterimol/B2: 3.07821  Sterimol/B3: 5.05901
  Sterimol/B4: 9.24797  Sterimol/L: 18.4723 
 
 Surface and Volume Properties
  Accessible surface: 662.454  Positive charged surface: 406.207  Negative charged surface: 256.247  Volume: 351.375
  Hydrophobic surface: 572.685  Hydrophilic surface: 89.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.