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NCID-ZINC01588623

 MMsINC code: MMs02244099
Type: Ionized
Formula: C22H31N2O4+
SMILES:   Oc1cc(ccc1O)C(O)C[NH2+]C(CCCCC(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C22H30N2O4/c1-15-7-10-18(11-8-15)24-22(28)6-4-3-5-16(2)23-14-21(27)17-9-12-19(25)20(26)13-17/h7-13,16,21,23,25-27H,3-6,14H2,1-2H3,(H,24,28)/p+1/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -3.45934  SlogP: 2.68612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339946  Sterimol/B1: 2.96822  Sterimol/B2: 3.97186  Sterimol/B3: 4.25965
  Sterimol/B4: 8.15162  Sterimol/L: 21.9333 
 
 Surface and Volume Properties
  Accessible surface: 733.131  Positive charged surface: 504.61  Negative charged surface: 228.522  Volume: 397.75
  Hydrophobic surface: 537.165  Hydrophilic surface: 195.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02244098
NCID-ZINC01588623