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NIH-ZINC04035090

 MMsINC code: MMs02527637
Type: Ionized
Formula: C24H26N3O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)COC1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C24H25N3O5/c1-25-19-5-3-2-4-18(19)21(13-23(25)28)30-15-24(29)27-10-8-26(9-11-27)14-17-6-7-20-22(12-17)32-16-31-20/h2-7,12-13H,8-11,14-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.488 g/mol  logS: -4.00753  SlogP: 0.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337209  Sterimol/B1: 2.49529  Sterimol/B2: 3.75933  Sterimol/B3: 4.09658
  Sterimol/B4: 8.32017  Sterimol/L: 21.5396 
 
 Surface and Volume Properties
  Accessible surface: 726.712  Positive charged surface: 518.262  Negative charged surface: 208.451  Volume: 412.875
  Hydrophobic surface: 571.851  Hydrophilic surface: 154.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02527636
NIH-ZINC04035090