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NCID-ZINC01667122

MMsINC code: MMs02303280

Type: Neutral
Formula: C17H21NO
SMILES:   OCC(NC(Cc1ccccc1)c1ccccc1)C
InChI:   InChI=1/C17H21NO/c1-14(13-19)18-17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,14,17-19H,12-13H2,1H3/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.07942  SlogP: 3.03627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158191  Sterimol/B1: 2.45425  Sterimol/B2: 3.691  Sterimol/B3: 4.50081
  Sterimol/B4: 6.33842  Sterimol/L: 14.2022 
 
 Surface and Volume Properties
  Accessible surface: 506.76  Positive charged surface: 329.592  Negative charged surface: 177.168  Volume: 276.625
  Hydrophobic surface: 443.898  Hydrophilic surface: 62.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02303281
NCID-ZINC01667122