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PUBCHEM-ZINC05869186

 MMsINC code: MMs03424566
Type: Neutral
Formula: C23H30N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)CCCC
InChI:   InChI=1/C23H29N3O4/c1-6-7-12-26-18-11-9-8-10-17(18)25-22(26)15(2)24-23(27)16-13-19(28-3)21(30-5)20(14-16)29-4/h8-11,13-15H,6-7,12H2,1-5H3,(H,24,27)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.9426  SlogP: 4.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641481  Sterimol/B1: 2.21781  Sterimol/B2: 2.44646  Sterimol/B3: 5.77959
  Sterimol/B4: 9.88975  Sterimol/L: 17.8183 
 
 Surface and Volume Properties
  Accessible surface: 721.701  Positive charged surface: 545.127  Negative charged surface: 176.574  Volume: 413.125
  Hydrophobic surface: 594.433  Hydrophilic surface: 127.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.