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PUBCHEM-ZINC04104675

 MMsINC code: MMs03092015
Type: Neutral
Formula: C24H30NO4+
SMILES:   O(C)c1c2c(CC3[N+](C2)(CCc2cc(OC)c(OC)cc23)CC=C)ccc1OC
InChI:   InChI=1/C24H30NO4/c1-6-10-25-11-9-17-13-22(27-3)23(28-4)14-18(17)20(25)12-16-7-8-21(26-2)24(29-5)19(16)15-25/h6-8,13-14,20H,1,9-12,15H2,2-5H3/q+1/t20-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.507 g/mol  logS: -3.95934  SlogP: 4.43914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094598  Sterimol/B1: 3.39145  Sterimol/B2: 4.92064  Sterimol/B3: 4.97643
  Sterimol/B4: 7.65837  Sterimol/L: 18.4857 
 
 Surface and Volume Properties
  Accessible surface: 660.61  Positive charged surface: 530.584  Negative charged surface: 130.025  Volume: 392.625
  Hydrophobic surface: 581.498  Hydrophilic surface: 79.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.