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PUBCHEM-ZINC03759309

 MMsINC code: MMs03072871
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CC)c1cc(ccc1OCC)C(N1CCC(CC1)C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C23H30N2O4/c1-4-28-20-9-7-18(14-21(20)29-5-2)22(19-8-6-16(3)15-24-19)25-12-10-17(11-13-25)23(26)27/h6-9,14-15,17,22H,4-5,10-13H2,1-3H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.13936  SlogP: 4.16892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278389  Sterimol/B1: 2.47333  Sterimol/B2: 4.77776  Sterimol/B3: 8.57387
  Sterimol/B4: 9.74156  Sterimol/L: 15.2872 
 
 Surface and Volume Properties
  Accessible surface: 712.795  Positive charged surface: 524.119  Negative charged surface: 188.676  Volume: 399.875
  Hydrophobic surface: 563.566  Hydrophilic surface: 149.229
 
 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.