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PUBCHEM-ZINC03679090

 MMsINC code: MMs03040409
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C)c1cc(C)c(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C
InChI:   InChI=1/C21H22N2O3/c1-11-8-15(18(26-3)9-12(11)2)20-19-14(10-17(23-20)21(24)25)13-6-4-5-7-16(13)22-19/h4-9,17,20,22-23H,10H2,1-3H3,(H,24,25)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.51403  SlogP: 3.57711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234518  Sterimol/B1: 2.42428  Sterimol/B2: 2.62626  Sterimol/B3: 6.33898
  Sterimol/B4: 9.01729  Sterimol/L: 14.4428 
 
 Surface and Volume Properties
  Accessible surface: 602.915  Positive charged surface: 393.76  Negative charged surface: 204.571  Volume: 339.875
  Hydrophobic surface: 469.217  Hydrophilic surface: 133.698
 
 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.