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PUBCHEM-ZINC02010179

MMsINC code: MMs02848596

Type: Neutral
Formula: C18H21NO2
SMILES:   O(C(=O)CCN(C)C1Cc2c3c(C1)cccc3ccc2)C
InChI:   InChI=1/C18H21NO2/c1-19(10-9-17(20)21-2)16-11-14-7-3-5-13-6-4-8-15(12-16)18(13)14/h3-8,16H,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.66964  SlogP: 2.80184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289804  Sterimol/B1: 2.1469  Sterimol/B2: 2.58361  Sterimol/B3: 3.43367
  Sterimol/B4: 8.06313  Sterimol/L: 17.0006 
 
 Surface and Volume Properties
  Accessible surface: 531.18  Positive charged surface: 374  Negative charged surface: 148.353  Volume: 289.875
  Hydrophobic surface: 486.997  Hydrophilic surface: 44.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02848597
PUBCHEM-ZINC02010179