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PUBCHEM-ZINC05694833

 MMsINC code: MMs03351105
Type: Neutral
Formula: C23H32N3O3+
SMILES:   O(CC(O)C[n+]1c2c(n(CCCCCC)c1N)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C23H31N3O3/c1-3-4-5-8-15-25-21-9-6-7-10-22(21)26(23(25)24)16-18(27)17-29-20-13-11-19(28-2)12-14-20/h6-7,9-14,18,24,27H,3-5,8,15-17H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -5.65803  SlogP: 4.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362273  Sterimol/B1: 2.29387  Sterimol/B2: 2.51112  Sterimol/B3: 5.23783
  Sterimol/B4: 8.83368  Sterimol/L: 23.9689 
 
 Surface and Volume Properties
  Accessible surface: 742.476  Positive charged surface: 540.192  Negative charged surface: 202.283  Volume: 412.375
  Hydrophobic surface: 607.432  Hydrophilic surface: 135.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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.