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PUBCHEM-ZINC06815393

 MMsINC code: MMs03865922
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1cc(ccc1OC)C(N1CCCCC1C(O)=O)c1ccncc1C
InChI:   InChI=1/C21H26N2O4/c1-14-13-22-10-9-16(14)20(23-11-5-4-6-17(23)21(24)25)15-7-8-18(26-2)19(12-15)27-3/h7-10,12-13,17,20H,4-6,11H2,1-3H3,(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)=164.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -2.77731  SlogP: 3.53122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423933  Sterimol/B1: 3.43791  Sterimol/B2: 3.53846  Sterimol/B3: 6.0515
  Sterimol/B4: 7.50037  Sterimol/L: 13.0632 
 
 Surface and Volume Properties
  Accessible surface: 588.331  Positive charged surface: 457.112  Negative charged surface: 131.22  Volume: 354.875
  Hydrophobic surface: 494.803  Hydrophilic surface: 93.528
 
 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: no related molecules available.