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PUBCHEM-ZINC05847311

MMsINC code: MMs03414467

Type: Ionized
Formula: C22H27N2O4+
SMILES:   o1c2c(c(CC)c1C(OCC)=O)c(OCCC[NH2+]Cc1cccnc1)ccc2
InChI:   InChI=1/C22H26N2O4/c1-3-17-20-18(9-5-10-19(20)28-21(17)22(25)26-4-2)27-13-7-12-24-15-16-8-6-11-23-14-16/h5-6,8-11,14,24H,3-4,7,12-13,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -4.87222  SlogP: 3.36577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244111  Sterimol/B1: 2.70457  Sterimol/B2: 3.20212  Sterimol/B3: 4.13607
  Sterimol/B4: 8.45606  Sterimol/L: 22.0559 
 
 Surface and Volume Properties
  Accessible surface: 722.469  Positive charged surface: 536.094  Negative charged surface: 181.469  Volume: 389.125
  Hydrophobic surface: 587.382  Hydrophilic surface: 135.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs03414466
PUBCHEM-ZINC05847311