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NCID-ZINC01667042

MMsINC code: MMs02303167

Type: Neutral
Formula: C18H23NO2
SMILES:   O(C)c1ccc(cc1)C(NC(CO)C)Cc1ccccc1
InChI:   InChI=1/C18H23NO2/c1-14(13-20)19-18(12-15-6-4-3-5-7-15)16-8-10-17(21-2)11-9-16/h3-11,14,18-20H,12-13H2,1-2H3/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.1298  SlogP: 3.04487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142179  Sterimol/B1: 2.44716  Sterimol/B2: 3.80828  Sterimol/B3: 5.19275
  Sterimol/B4: 6.23745  Sterimol/L: 16.2902 
 
 Surface and Volume Properties
  Accessible surface: 552.647  Positive charged surface: 389.932  Negative charged surface: 162.714  Volume: 304
  Hydrophobic surface: 479.576  Hydrophilic surface: 73.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02303168
NCID-ZINC01667042