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PUBCHEM-ZINC00321336

 MMsINC code: MMs02653411
Type: Neutral
Formula: C18H22N2O3
SMILES:   O(C)c1cc(OC)ccc1C(=O)N(Cc1n(ccc1)C)C1CC1
InChI:   InChI=1/C18H22N2O3/c1-19-10-4-5-14(19)12-20(13-6-7-13)18(21)16-9-8-15(22-2)11-17(16)23-3/h4-5,8-11,13H,6-7,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -2.33621  SlogP: 3.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851364  Sterimol/B1: 2.39827  Sterimol/B2: 4.35295  Sterimol/B3: 5.05241
  Sterimol/B4: 6.41883  Sterimol/L: 13.7672 
 
 Surface and Volume Properties
  Accessible surface: 564.802  Positive charged surface: 417.465  Negative charged surface: 147.337  Volume: 312.375
  Hydrophobic surface: 468.34  Hydrophilic surface: 96.462
 
 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.