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ENAMINE-ZINC06552860

 MMsINC code: MMs01672675
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O1c2cc(NC(=O)c3ccccc3NC(=O)C[NH+](C)C3CCCCC3)ccc2OC1
InChI:   InChI=1/C23H27N3O4/c1-26(17-7-3-2-4-8-17)14-22(27)25-19-10-6-5-9-18(19)23(28)24-16-11-12-20-21(13-16)30-15-29-20/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3,(H,24,28)(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -4.8567  SlogP: 2.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039773  Sterimol/B1: 2.1086  Sterimol/B2: 5.52977  Sterimol/B3: 6.7178
  Sterimol/B4: 8.03496  Sterimol/L: 18.3527 
 
 Surface and Volume Properties
  Accessible surface: 713.164  Positive charged surface: 504.387  Negative charged surface: 208.777  Volume: 400.125
  Hydrophobic surface: 580.278  Hydrophilic surface: 132.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01672674
ENAMINE-ZINC06552860