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PUBCHEM-ZINC03626223

 MMsINC code: MMs03025918
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1c2cc(C(N(Cc3ccccc3)C)C(=O)NC3CCCC3)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C22H25N3O5/c1-24(13-15-7-3-2-4-8-15)21(22(26)23-16-9-5-6-10-16)17-11-19-20(30-14-29-19)12-18(17)25(27)28/h2-4,7-8,11-12,16,21H,5-6,9-10,13-14H2,1H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.89805  SlogP: 3.9173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131296  Sterimol/B1: 2.12828  Sterimol/B2: 5.54241  Sterimol/B3: 6.74874
  Sterimol/B4: 7.39504  Sterimol/L: 16.2985 
 
 Surface and Volume Properties
  Accessible surface: 664.456  Positive charged surface: 424.51  Negative charged surface: 239.946  Volume: 382.25
  Hydrophobic surface: 523.396  Hydrophilic surface: 141.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.