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PUBCHEM-ZINC03679118

 MMsINC code: MMs03040424
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1ccc(cc1C(C)C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H24N2O3/c1-12(2)15-10-13(8-9-19(15)27-3)20-21-16(11-18(24-20)22(25)26)14-6-4-5-7-17(14)23-21/h4-10,12,18,20,23-24H,11H2,1-3H3,(H,25,26)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.7571  SlogP: 4.08367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234893  Sterimol/B1: 2.45982  Sterimol/B2: 4.18183  Sterimol/B3: 6.92305
  Sterimol/B4: 6.93186  Sterimol/L: 14.7233 
 
 Surface and Volume Properties
  Accessible surface: 624.387  Positive charged surface: 429.452  Negative charged surface: 189.443  Volume: 355
  Hydrophobic surface: 472.391  Hydrophilic surface: 151.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.