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CHEMBRIDGE-ZINC04614541

 MMsINC code: MMs00773344
Type: Ionized
Formula: C24H31N2O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCC(CC1)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H30N2O5/c1-28-20-5-3-17(13-22(20)29-2)7-10-25-24(27)19-8-11-26(12-9-19)15-18-4-6-21-23(14-18)31-16-30-21/h3-6,13-14,19H,7-12,15-16H2,1-2H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.521 g/mol  logS: -3.5986  SlogP: 1.85267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438955  Sterimol/B1: 2.55965  Sterimol/B2: 3.02785  Sterimol/B3: 5.15246
  Sterimol/B4: 7.73744  Sterimol/L: 22.1407 
 
 Surface and Volume Properties
  Accessible surface: 760.121  Positive charged surface: 593.824  Negative charged surface: 166.298  Volume: 423.375
  Hydrophobic surface: 633.342  Hydrophilic surface: 126.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00773343
CHEMBRIDGE-ZINC04614541