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PUBCHEM-ZINC05357094

 MMsINC code: MMs03247364
Type: Neutral
Formula: C23H21NO2
SMILES:   O=C1N(C(C)C2CC2)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C23H21NO2/c1-12(13-10-11-13)24-22(25)20-18-14-6-2-3-7-15(14)19(21(20)23(24)26)17-9-5-4-8-16(17)18/h2-9,12-13,18-21H,10-11H2,1H3/t12-,18-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -4.31481  SlogP: 3.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165874  Sterimol/B1: 2.58393  Sterimol/B2: 4.00969  Sterimol/B3: 4.59297
  Sterimol/B4: 7.94572  Sterimol/L: 14.2392 
 
 Surface and Volume Properties
  Accessible surface: 576.088  Positive charged surface: 336.515  Negative charged surface: 239.573  Volume: 334.125
  Hydrophobic surface: 464.982  Hydrophilic surface: 111.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.