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IFLAB-ZINC04568721

 MMsINC code: MMs02059307
Type: Ionized
Formula: C22H27N2O4+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)c1cc(C)c(cc1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C22H26N2O4/c1-15-3-4-18(11-16(15)2)22(25)23-13-19(24-7-9-26-10-8-24)17-5-6-20-21(12-17)28-14-27-20/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,23,25)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -4.36683  SlogP: 1.51384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909501  Sterimol/B1: 2.7128  Sterimol/B2: 4.70661  Sterimol/B3: 5.61732
  Sterimol/B4: 7.4457  Sterimol/L: 16.8257 
 
 Surface and Volume Properties
  Accessible surface: 651.531  Positive charged surface: 476.066  Negative charged surface: 175.465  Volume: 379.25
  Hydrophobic surface: 534.312  Hydrophilic surface: 117.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02059306
IFLAB-ZINC04568721