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ASINEX-ZINC05045395

 MMsINC code: MMs00440292
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H25N3O5/c1-30-18-6-2-4-16(14-18)21(27)19-20(17-5-3-7-24-15-17)26(23(29)22(19)28)9-8-25-10-12-31-13-11-25/h2-7,14-15,19-20H,8-13H2,1H3/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -2.71816  SlogP: 0.0523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703137  Sterimol/B1: 3.0921  Sterimol/B2: 4.00509  Sterimol/B3: 4.02999
  Sterimol/B4: 7.9307  Sterimol/L: 18.196 
 
 Surface and Volume Properties
  Accessible surface: 665.53  Positive charged surface: 484.036  Negative charged surface: 181.495  Volume: 404.75
  Hydrophobic surface: 504.599  Hydrophilic surface: 160.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00440286
ASINEX-ZINC05045395