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PUBCHEM-ZINC05924555

 MMsINC code: MMs03445688
Type: Neutral
Formula: C23H30N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1[n+](c2c([nH]1)cccc2)CCC
InChI:   InChI=1/C23H29N3O4/c1-5-13-26-18-10-7-6-9-17(18)25-21(26)11-8-12-24-23(27)16-14-19(28-2)22(30-4)20(15-16)29-3/h6-7,9-10,14-15H,5,8,11-13H2,1-4H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.36341  SlogP: 3.52017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603744  Sterimol/B1: 2.36895  Sterimol/B2: 2.41893  Sterimol/B3: 5.83379
  Sterimol/B4: 8.91348  Sterimol/L: 19.7402 
 
 Surface and Volume Properties
  Accessible surface: 753.229  Positive charged surface: 579.116  Negative charged surface: 174.112  Volume: 413.875
  Hydrophobic surface: 622.848  Hydrophilic surface: 130.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.