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PUBCHEM-ZINC05416231

 MMsINC code: MMs03262035
Type: Neutral
Formula: C22H21N3O
SMILES:   OC(C(n1nnc2c1cccc2)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H21N3O/c1-16-11-13-18(14-12-16)22(26)21(15-17-7-3-2-4-8-17)25-20-10-6-5-9-19(20)23-24-25/h2-14,21-22,26H,15H2,1H3/t21-,22+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -4.91932  SlogP: 4.44809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166106  Sterimol/B1: 3.63109  Sterimol/B2: 4.30239  Sterimol/B3: 5.07834
  Sterimol/B4: 5.77177  Sterimol/L: 15.7026 
 
 Surface and Volume Properties
  Accessible surface: 595.697  Positive charged surface: 324.405  Negative charged surface: 271.291  Volume: 346.125
  Hydrophobic surface: 523.116  Hydrophilic surface: 72.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.