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PUBCHEM-ZINC05160751

 MMsINC code: MMs03216315
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CC(O)CN1CCN(CC1)c1cc(C)c(cc1)C)c1cc(O)ccc1C(=O)C
InChI:   InChI=1/C23H30N2O4/c1-16-4-5-19(12-17(16)2)25-10-8-24(9-11-25)14-21(28)15-29-23-13-20(27)6-7-22(23)18(3)26/h4-7,12-13,21,27-28H,8-11,14-15H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.89936  SlogP: 2.77354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192589  Sterimol/B1: 3.39232  Sterimol/B2: 3.54533  Sterimol/B3: 3.9683
  Sterimol/B4: 6.52454  Sterimol/L: 21.2885 
 
 Surface and Volume Properties
  Accessible surface: 715.105  Positive charged surface: 495.985  Negative charged surface: 219.119  Volume: 397.5
  Hydrophobic surface: 577.204  Hydrophilic surface: 137.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03216316
PUBCHEM-ZINC05160751