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PUBCHEM-ZINC06487642

MMsINC code: MMs03762488

Type: Ionized
Formula: C23H26NO3+
SMILES:   O1c2cc(ccc2OC1)C1C2C([NH+](C1)C(C)c1ccccc1)CCCC2=O
InChI:   InChI=1/C23H25NO3/c1-15(16-6-3-2-4-7-16)24-13-18(23-19(24)8-5-9-20(23)25)17-10-11-21-22(12-17)27-14-26-21/h2-4,6-7,10-12,15,18-19,23H,5,8-9,13-14H2,1H3/p+1/t15-,18-,19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.465 g/mol  logS: -3.88915  SlogP: 2.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135077  Sterimol/B1: 2.53053  Sterimol/B2: 5.26885  Sterimol/B3: 5.32342
  Sterimol/B4: 7.27814  Sterimol/L: 14.8832 
 
 Surface and Volume Properties
  Accessible surface: 617.194  Positive charged surface: 408.2  Negative charged surface: 208.994  Volume: 367.25
  Hydrophobic surface: 503.799  Hydrophilic surface: 113.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs03762487
PUBCHEM-ZINC06487642