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PUBCHEM-ZINC06419055

 MMsINC code: MMs03720333
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1cccc(OC)c1C(N1CCCC1C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C21H26N2O4/c1-4-14-10-11-15(22-13-14)20(23-12-6-7-16(23)21(24)25)19-17(26-2)8-5-9-18(19)27-3/h5,8-11,13,16,20H,4,6-7,12H2,1-3H3,(H,24,25)/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.24368  SlogP: 3.39507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399596  Sterimol/B1: 4.03986  Sterimol/B2: 4.76825  Sterimol/B3: 6.06581
  Sterimol/B4: 7.31933  Sterimol/L: 13.3 
 
 Surface and Volume Properties
  Accessible surface: 617.198  Positive charged surface: 464.09  Negative charged surface: 153.108  Volume: 364.75
  Hydrophobic surface: 528.304  Hydrophilic surface: 88.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03720334
PUBCHEM-ZINC06419055