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PUBCHEM-ZINC06816827

 MMsINC code: MMs03867252
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1N(CCC1)C(Cc1ncccc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H21N3O2/c25-21(26)19-9-5-13-24(19)20(14-16-7-3-4-12-22-16)18-11-10-15-6-1-2-8-17(15)23-18/h1-4,6-8,10-12,19-20H,5,9,13-14H2,(H,25,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.27016  SlogP: 3.55807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15482  Sterimol/B1: 3.93946  Sterimol/B2: 4.74085  Sterimol/B3: 4.88391
  Sterimol/B4: 5.46544  Sterimol/L: 16.2254 
 
 Surface and Volume Properties
  Accessible surface: 573.795  Positive charged surface: 357.68  Negative charged surface: 210.897  Volume: 336.875
  Hydrophobic surface: 479.073  Hydrophilic surface: 94.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.