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NCID-ZINC01665707

MMsINC code: MMs02301849

Type: Neutral
Formula: C18H22N2O3
SMILES:   O(C)c1ccc(NC(=O)Nc2cc(C(C)C)c(O)cc2C)cc1
InChI:   InChI=1/C18H22N2O3/c1-11(2)15-10-16(12(3)9-17(15)21)20-18(22)19-13-5-7-14(23-4)8-6-13/h5-11,21H,1-4H3,(H2,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.3268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -4.29186  SlogP: 4.47662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575205  Sterimol/B1: 1.969  Sterimol/B2: 3.4363  Sterimol/B3: 4.09079
  Sterimol/B4: 8.98977  Sterimol/L: 17.1137 
 
 Surface and Volume Properties
  Accessible surface: 592.253  Positive charged surface: 409.6  Negative charged surface: 182.654  Volume: 311.125
  Hydrophobic surface: 453.471  Hydrophilic surface: 138.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.