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PUBCHEM-ZINC03745391

 MMsINC code: MMs03068008
Type: Ionized
Formula: C23H31N2O5+
SMILES:   O(C)c1c(OC)cc(cc1OC)C([NH+]1CCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O5/c1-24(2)17-10-8-15(9-11-17)21(25-12-6-7-18(25)23(26)27)16-13-19(28-3)22(30-5)20(14-16)29-4/h8-11,13-14,18,21H,6-7,12H2,1-5H3,(H,26,27)/p+1/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.51 g/mol  logS: -3.62661  SlogP: 2.0952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32087  Sterimol/B1: 4.64366  Sterimol/B2: 4.88207  Sterimol/B3: 6.87385
  Sterimol/B4: 8.41058  Sterimol/L: 14.603 
 
 Surface and Volume Properties
  Accessible surface: 704.322  Positive charged surface: 586.998  Negative charged surface: 117.324  Volume: 415.25
  Hydrophobic surface: 610.392  Hydrophilic surface: 93.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03068007
PUBCHEM-ZINC03745391