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PUBCHEM-ZINC03760209

 MMsINC code: MMs03073111
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1cc(ccc1OC)C(N1CC(CCC1)C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C22H28N2O4/c1-4-28-20-12-16(8-10-19(20)27-3)21(18-9-7-15(2)13-23-18)24-11-5-6-17(14-24)22(25)26/h7-10,12-13,17,21H,4-6,11,14H2,1-3H3,(H,25,26)/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -2.81215  SlogP: 3.77882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316879  Sterimol/B1: 2.55915  Sterimol/B2: 6.39618  Sterimol/B3: 8.0836
  Sterimol/B4: 8.7188  Sterimol/L: 13.7173 
 
 Surface and Volume Properties
  Accessible surface: 685.869  Positive charged surface: 509.326  Negative charged surface: 176.543  Volume: 381.25
  Hydrophobic surface: 555.422  Hydrophilic surface: 130.447
 
 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.