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CHEMBLOCK-ZINC00717851

 MMsINC code: MMs00508159
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C(C)C)c1cc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)CC)ccc1
InChI:   InChI=1/C22H26N2O3/c1-4-16-8-10-19(11-9-16)24-14-17(12-21(24)25)22(26)23-18-6-5-7-20(13-18)27-15(2)3/h5-11,13,15,17H,4,12,14H2,1-3H3,(H,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.95859  SlogP: 4.02777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264089  Sterimol/B1: 2.71516  Sterimol/B2: 3.62321  Sterimol/B3: 4.15954
  Sterimol/B4: 6.62629  Sterimol/L: 20.7214 
 
 Surface and Volume Properties
  Accessible surface: 676.103  Positive charged surface: 438.452  Negative charged surface: 237.651  Volume: 369
  Hydrophobic surface: 534.38  Hydrophilic surface: 141.723
 
 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.