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PUBCHEM-ZINC05644199

 MMsINC code: MMs03333191
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O1C=2C(C=CC(=O)C=2CN2CC[NH+](CC2)CC)=C(O)C(=C1)c1ccccc1
InChI:   InChI=1/C22H24N2O3/c1-2-23-10-12-24(13-11-23)14-18-20(25)9-8-17-21(26)19(15-27-22(17)18)16-6-4-3-5-7-16/h3-9,15,26H,2,10-14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.13441  SlogP: 1.4832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0750367  Sterimol/B1: 2.34784  Sterimol/B2: 3.59277  Sterimol/B3: 5.22687
  Sterimol/B4: 7.45048  Sterimol/L: 18.5363 
 
 Surface and Volume Properties
  Accessible surface: 644.325  Positive charged surface: 442.907  Negative charged surface: 195.437  Volume: 364
  Hydrophobic surface: 535.65  Hydrophilic surface: 108.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03333190
PUBCHEM-ZINC05644199