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PUBCHEM-ZINC06381325

 MMsINC code: MMs03695672
Type: Ionized
Formula: C23H27N2O5+
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CCC[NH+](C)C)C(=O)C=1O)c1cc(O)ccc1
InChI:   InChI=1/C23H26N2O5/c1-24(2)11-6-12-25-20(15-7-4-9-17(26)13-15)19(22(28)23(25)29)21(27)16-8-5-10-18(14-16)30-3/h4-5,7-10,13-14,20,26,28H,6,11-12H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.478 g/mol  logS: -3.6263  SlogP: 1.6092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188018  Sterimol/B1: 3.72833  Sterimol/B2: 4.78485  Sterimol/B3: 5.91316
  Sterimol/B4: 8.40826  Sterimol/L: 17.5528 
 
 Surface and Volume Properties
  Accessible surface: 702.927  Positive charged surface: 502.491  Negative charged surface: 200.436  Volume: 404.75
  Hydrophobic surface: 483.985  Hydrophilic surface: 218.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03695667
PUBCHEM-ZINC06381325