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ASINEX-ZINC00849836

 MMsINC code: MMs00191832
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C(Nc1ccccc1)N1c2c(cccc2)C(Nc2ccccc2)CC1C
InChI:   InChI=1/C23H23N3O/c1-17-16-21(24-18-10-4-2-5-11-18)20-14-8-9-15-22(20)26(17)23(27)25-19-12-6-3-7-13-19/h2-15,17,21,24H,16H2,1H3,(H,25,27)/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -5.38824  SlogP: 5.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431985  Sterimol/B1: 2.41332  Sterimol/B2: 3.14252  Sterimol/B3: 4.35099
  Sterimol/B4: 8.44699  Sterimol/L: 18.7125 
 
 Surface and Volume Properties
  Accessible surface: 609.616  Positive charged surface: 356.614  Negative charged surface: 253.002  Volume: 355.75
  Hydrophobic surface: 552.894  Hydrophilic surface: 56.722
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.