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ASINEX-ZINC04984816

 MMsINC code: MMs00422311
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(c2c(cccc2)C(=O)N2C1CCC2)CC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C22H23N3O3/c1-14-7-5-8-15(2)20(14)23-19(26)13-25-17-10-4-3-9-16(17)21(27)24-12-6-11-18(24)22(25)28/h3-5,7-10,18H,6,11-13H2,1-2H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.53971  SlogP: 2.89334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157841  Sterimol/B1: 2.52444  Sterimol/B2: 3.96046  Sterimol/B3: 4.6458
  Sterimol/B4: 9.20145  Sterimol/L: 14.7685 
 
 Surface and Volume Properties
  Accessible surface: 607.843  Positive charged surface: 387.446  Negative charged surface: 220.397  Volume: 360.75
  Hydrophobic surface: 532.584  Hydrophilic surface: 75.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.