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SPECS-ZINC04666617

MMsINC code: MMs03942839

Type: Neutral
Formula: C18H21NO2
SMILES:   OC(C)c1cc(NC(=O)CCCc2ccccc2)ccc1
InChI:   InChI=1/C18H21NO2/c1-14(20)16-10-6-11-17(13-16)19-18(21)12-5-9-15-7-3-2-4-8-15/h2-4,6-8,10-11,13-14,20H,5,9,12H2,1H3,(H,19,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.91171  SlogP: 3.79677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404536  Sterimol/B1: 2.89391  Sterimol/B2: 3.07677  Sterimol/B3: 4.40885
  Sterimol/B4: 5.40826  Sterimol/L: 18.8582 
 
 Surface and Volume Properties
  Accessible surface: 576.352  Positive charged surface: 358.6  Negative charged surface: 217.752  Volume: 296.5
  Hydrophobic surface: 469.856  Hydrophilic surface: 106.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.