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PUBCHEM-ZINC03765613

 MMsINC code: MMs03074689
Type: Neutral
Formula: C21H24N2O2
SMILES:   o1cccc1C(=O)NCCC1C(C1(C)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C21H24N2O2/c1-13-18(14-7-4-5-8-16(14)23-13)19-15(21(19,2)3)10-11-22-20(24)17-9-6-12-25-17/h4-9,12,15,19,23H,10-11H2,1-3H3,(H,22,24)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -5.5624  SlogP: 4.62902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152568  Sterimol/B1: 2.33288  Sterimol/B2: 4.93507  Sterimol/B3: 6.39041
  Sterimol/B4: 6.91466  Sterimol/L: 16.3207 
 
 Surface and Volume Properties
  Accessible surface: 611.551  Positive charged surface: 369.317  Negative charged surface: 239.282  Volume: 341.375
  Hydrophobic surface: 526.543  Hydrophilic surface: 85.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.