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PUBCHEM-ZINC05869161

 MMsINC code: MMs03424557
Type: Neutral
Formula: C24H32N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1[n+](c2c([nH]1)cccc2)CCCC
InChI:   InChI=1/C24H31N3O4/c1-5-6-14-27-19-11-8-7-10-18(19)26-22(27)12-9-13-25-24(28)17-15-20(29-2)23(31-4)21(16-17)30-3/h7-8,10-11,15-16H,5-6,9,12-14H2,1-4H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -4.87863  SlogP: 3.91027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594711  Sterimol/B1: 2.28644  Sterimol/B2: 2.90027  Sterimol/B3: 5.04616
  Sterimol/B4: 10.1906  Sterimol/L: 19.7022 
 
 Surface and Volume Properties
  Accessible surface: 778.949  Positive charged surface: 603.57  Negative charged surface: 175.379  Volume: 428.5
  Hydrophobic surface: 647.965  Hydrophilic surface: 130.984
 
 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.