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IFLAB-ZINC04568722

 MMsINC code: MMs02059309
Type: Ionized
Formula: C22H27N2O5+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)c1ccc(OCC)cc1)c1cc2OCOc2cc1
InChI:   InChI=1/C22H26N2O5/c1-2-27-18-6-3-16(4-7-18)22(25)23-14-19(24-9-11-26-12-10-24)17-5-8-20-21(13-17)29-15-28-20/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,23,25)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.467 g/mol  logS: -3.79658  SlogP: 1.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665473  Sterimol/B1: 3.65842  Sterimol/B2: 3.97193  Sterimol/B3: 4.50083
  Sterimol/B4: 6.69121  Sterimol/L: 20.4508 
 
 Surface and Volume Properties
  Accessible surface: 675.222  Positive charged surface: 510.064  Negative charged surface: 165.159  Volume: 386.875
  Hydrophobic surface: 549.315  Hydrophilic surface: 125.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02059308
IFLAB-ZINC04568722