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ASINEX-ZINC04520331

 MMsINC code: MMs00348165
Type: Neutral
Formula: C21H23N3O2
SMILES:   O=C(NCCc1ccccc1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N3O2/c1-15(25)24-20(13-17-14-23-19-10-6-5-9-18(17)19)21(26)22-12-11-16-7-3-2-4-8-16/h2-10,14,20,23H,11-13H2,1H3,(H,22,26)(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -3.89168  SlogP: 2.57394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051813  Sterimol/B1: 2.08226  Sterimol/B2: 3.12687  Sterimol/B3: 4.32091
  Sterimol/B4: 10.3978  Sterimol/L: 18.5639 
 
 Surface and Volume Properties
  Accessible surface: 641.153  Positive charged surface: 393.864  Negative charged surface: 242.67  Volume: 350.375
  Hydrophobic surface: 532.579  Hydrophilic surface: 108.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.