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PUBCHEM-ZINC03759787

 MMsINC code: MMs03072934
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccc(cc1OC)C(N1CCC(CC1)C(O)=O)Cc1ncccc1
InChI:   InChI=1/C22H28N2O4/c1-3-28-20-8-7-17(14-21(20)27-2)19(15-18-6-4-5-11-23-18)24-12-9-16(10-13-24)22(25)26/h4-8,11,14,16,19H,3,9-10,12-13,15H2,1-2H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -2.71315  SlogP: 3.66477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155542  Sterimol/B1: 2.32176  Sterimol/B2: 3.6949  Sterimol/B3: 5.45903
  Sterimol/B4: 10.7939  Sterimol/L: 16.3912 
 
 Surface and Volume Properties
  Accessible surface: 661.087  Positive charged surface: 499.067  Negative charged surface: 162.021  Volume: 378.875
  Hydrophobic surface: 523.962  Hydrophilic surface: 137.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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.