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ASINEX-ZINC01332553

 MMsINC code: MMs00237970
Type: Neutral
Formula: C22H23N3O3
SMILES:   O1N=C(N(CC(=O)N2CCC(CC2)Cc2ccccc2)C1=O)c1ccccc1
InChI:   InChI=1/C22H23N3O3/c26-20(16-25-21(23-28-22(25)27)19-9-5-2-6-10-19)24-13-11-18(12-14-24)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.403  SlogP: 3.28167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115969  Sterimol/B1: 2.49432  Sterimol/B2: 5.07695  Sterimol/B3: 6.17463
  Sterimol/B4: 6.3016  Sterimol/L: 16.6142 
 
 Surface and Volume Properties
  Accessible surface: 615.064  Positive charged surface: 357.312  Negative charged surface: 257.752  Volume: 362.25
  Hydrophobic surface: 505.257  Hydrophilic surface: 109.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.