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PUBCHEM-ZINC04571822

 MMsINC code: MMs03136008
Type: Ionized
Formula: C22H32N3O5+
SMILES:   O1c2cc(C([NH+]3CC(CC(C3)C)C)C(=O)NC3CCCCC3)c([N+](=O)[O-])cc
2OC1
InChI:   InChI=1/C22H31N3O5/c1-14-8-15(2)12-24(11-14)21(22(26)23-16-6-4-3-5-7-16)17-9-19-20(30-13-29-19)10-18(17)25(27)28/h9-10,14-16,21H,3-8,11-13H2,1-2H3,(H,23,26)/p+1/t14-,15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.77867  SlogP: 2.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180803  Sterimol/B1: 2.30023  Sterimol/B2: 4.35327  Sterimol/B3: 8.02989
  Sterimol/B4: 9.445  Sterimol/L: 15.2268 
 
 Surface and Volume Properties
  Accessible surface: 673.865  Positive charged surface: 486.769  Negative charged surface: 187.096  Volume: 402.875
  Hydrophobic surface: 506.546  Hydrophilic surface: 167.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03136007
PUBCHEM-ZINC04571822