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ASINEX-ZINC04909834

 MMsINC code: MMs00403224
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1cc(ccc1O)C1N(CCC)C(=O)c2[nH]nc(c12)-c1ccc(OC)cc1
InChI:   InChI=1/C22H23N3O4/c1-4-11-25-21(14-7-10-16(26)17(12-14)29-3)18-19(23-24-20(18)22(25)27)13-5-8-15(28-2)9-6-13/h5-10,12,21,26H,4,11H2,1-3H3,(H,23,24)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.56725  SlogP: 3.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106234  Sterimol/B1: 2.94144  Sterimol/B2: 4.54882  Sterimol/B3: 5.0695
  Sterimol/B4: 7.43309  Sterimol/L: 16.054 
 
 Surface and Volume Properties
  Accessible surface: 617.528  Positive charged surface: 428.927  Negative charged surface: 188.601  Volume: 370.5
  Hydrophobic surface: 416.647  Hydrophilic surface: 200.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.