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PUBCHEM-ZINC00689666

 MMsINC code: MMs02728123
Type: Neutral
Formula: C24H32NO4+
SMILES:   O(CC)c1c2c(CC3[N+](C2)(CCc2cc(OC)c(OCC)cc23)C)ccc1OC
InChI:   InChI=1/C24H32NO4/c1-6-28-23-14-18-17(13-22(23)27-5)10-11-25(3)15-19-16(12-20(18)25)8-9-21(26-4)24(19)29-7-2/h8-9,13-14,20H,6-7,10-12,15H2,1-5H3/q+1/t20-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.523 g/mol  logS: -4.11753  SlogP: 4.66314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406738  Sterimol/B1: 2.45806  Sterimol/B2: 2.93539  Sterimol/B3: 3.61931
  Sterimol/B4: 9.12459  Sterimol/L: 17.6138 
 
 Surface and Volume Properties
  Accessible surface: 687.62  Positive charged surface: 555.874  Negative charged surface: 131.746  Volume: 401
  Hydrophobic surface: 594.56  Hydrophilic surface: 93.06
 
 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.