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PUBCHEM-ZINC05907696

 MMsINC code: MMs03439451
Type: Ionized
Formula: C23H26NO3+
SMILES:   O1C=2C(C=CC(=O)C=2C[NH+]2CCCCC2CC)=C(O)C(=C1)c1ccccc1
InChI:   InChI=1/C23H25NO3/c1-2-17-10-6-7-13-24(17)14-19-21(25)12-11-18-22(26)20(15-27-23(18)19)16-8-4-3-5-9-16/h3-5,8-9,11-12,15,17,26H,2,6-7,10,13-14H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.465 g/mol  logS: -5.0436  SlogP: 3.1102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109136  Sterimol/B1: 2.17188  Sterimol/B2: 3.38755  Sterimol/B3: 5.39185
  Sterimol/B4: 6.8824  Sterimol/L: 18.2192 
 
 Surface and Volume Properties
  Accessible surface: 635.92  Positive charged surface: 418.266  Negative charged surface: 212.523  Volume: 369.75
  Hydrophobic surface: 555.791  Hydrophilic surface: 80.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs03439450
PUBCHEM-ZINC05907696