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ASINEX-ZINC05045380

 MMsINC code: MMs00440253
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C22H25N3O4/c1-24(2)12-5-13-25-19(15-8-10-23-11-9-15)18(21(27)22(25)28)20(26)16-6-4-7-17(14-16)29-3/h4,6-11,14,18-19H,5,12-13H2,1-3H3/p+1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.62845  SlogP: 0.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904969  Sterimol/B1: 3.51734  Sterimol/B2: 3.73091  Sterimol/B3: 5.06841
  Sterimol/B4: 6.51669  Sterimol/L: 19.4355 
 
 Surface and Volume Properties
  Accessible surface: 684.727  Positive charged surface: 503.275  Negative charged surface: 181.451  Volume: 391
  Hydrophobic surface: 505.591  Hydrophilic surface: 179.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00440248
ASINEX-ZINC05045380