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ANALYTICONDISCOVERY-ZINC04222628

 MMsINC code: MMs00031103
Type: Neutral
Formula: C21H27NO3
SMILES:   o1cccc1CNC(=O)C(C)C1Cc2c(CC1)c(cc(OC)c2C)C
InChI:   InChI=1/C21H27NO3/c1-13-10-20(24-4)15(3)19-11-16(7-8-18(13)19)14(2)21(23)22-12-17-6-5-9-25-17/h5-6,9-10,14,16H,7-8,11-12H2,1-4H3,(H,22,23)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -5.28273  SlogP: 4.22878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031164  Sterimol/B1: 2.76588  Sterimol/B2: 3.17652  Sterimol/B3: 3.42875
  Sterimol/B4: 7.38471  Sterimol/L: 18.3913 
 
 Surface and Volume Properties
  Accessible surface: 632.408  Positive charged surface: 429.088  Negative charged surface: 203.32  Volume: 347.875
  Hydrophobic surface: 560.721  Hydrophilic surface: 71.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.