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PUBCHEM-ZINC04571822

 MMsINC code: MMs03136007
Type: Neutral
Formula: C22H31N3O5
SMILES:   O1c2cc(C(N3CC(CC(C3)C)C)C(=O)NC3CCCCC3)c([N+](=O)[O-])cc2OC1
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)/t14-,15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.506 g/mol  logS: -4.80306  SlogP: 3.8869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190992  Sterimol/B1: 2.12322  Sterimol/B2: 4.54962  Sterimol/B3: 7.82384
  Sterimol/B4: 8.90478  Sterimol/L: 14.408 
 
 Surface and Volume Properties
  Accessible surface: 660.717  Positive charged surface: 469.261  Negative charged surface: 191.456  Volume: 394.25
  Hydrophobic surface: 495.922  Hydrophilic surface: 164.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03136008
PUBCHEM-ZINC04571822