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ASINEX-ZINC00819996

 MMsINC code: MMs00180648
Type: Neutral
Formula: C24H34NO4+
SMILES:   O(C)c1cc(ccc1OC)CC1[N+](CCc2c1cc(OC)c(OC)c2)(CCC)C
InChI:   InChI=1/C24H34NO4/c1-7-11-25(2)12-10-18-15-23(28-5)24(29-6)16-19(18)20(25)13-17-8-9-21(26-3)22(14-17)27-4/h8-9,14-16,20H,7,10-13H2,1-6H3/q+1/t20-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.539 g/mol  logS: -3.86969  SlogP: 4.51294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192196  Sterimol/B1: 2.70265  Sterimol/B2: 4.00749  Sterimol/B3: 4.9439
  Sterimol/B4: 11.3194  Sterimol/L: 13.8769 
 
 Surface and Volume Properties
  Accessible surface: 644.595  Positive charged surface: 535.598  Negative charged surface: 108.997  Volume: 405.5
  Hydrophobic surface: 568.407  Hydrophilic surface: 76.188
 
 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.