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PUBCHEM-ZINC05680485

 MMsINC code: MMs03345693
Type: Ionized
Formula: C22H29N2O5+
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(N)=CC=3)C([NH+](CCO)C)CCc2cc1OC
InChI:   InChI=1/C22H28N2O5/c1-24(9-10-25)17-8-5-13-11-19(27-2)21(28-3)22(29-4)20(13)14-6-7-16(23)18(26)12-15(14)17/h6-7,11-12,17,25H,5,8-10H2,1-4H3,(H2,23,26)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -3.33992  SlogP: 0.26927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.279742  Sterimol/B1: 3.77444  Sterimol/B2: 5.3176  Sterimol/B3: 6.12718
  Sterimol/B4: 8.16942  Sterimol/L: 13.8683 
 
 Surface and Volume Properties
  Accessible surface: 651.753  Positive charged surface: 537.537  Negative charged surface: 114.216  Volume: 394.125
  Hydrophobic surface: 470.03  Hydrophilic surface: 181.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03345692
PUBCHEM-ZINC05680485