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PUBCHEM-ZINC06131995

MMsINC code: MMs03552453

Type: Neutral
Formula: C23H23N2O2+
SMILES:   O(CC[n+]1c2c([nH]c1C(O)c1ccccc1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C23H22N2O2/c1-17-8-7-11-19(16-17)27-15-14-25-21-13-6-5-12-20(21)24-23(25)22(26)18-9-3-2-4-10-18/h2-13,16,22,26H,14-15H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.449 g/mol  logS: -5.36358  SlogP: 4.28642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131478  Sterimol/B1: 3.38788  Sterimol/B2: 4.99761  Sterimol/B3: 5.54808
  Sterimol/B4: 7.02438  Sterimol/L: 15.9423 
 
 Surface and Volume Properties
  Accessible surface: 630.292  Positive charged surface: 373.211  Negative charged surface: 257.081  Volume: 363.875
  Hydrophobic surface: 543.441  Hydrophilic surface: 86.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.