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PUBCHEM-ZINC05421713

 MMsINC code: MMs03264435
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CC(O)CN1CCN(CC1)c1cc(OC)ccc1)c1cc(ccc1)C(=O)CC
InChI:   InChI=1/C23H30N2O4/c1-3-23(27)18-6-4-9-22(14-18)29-17-20(26)16-24-10-12-25(13-11-24)19-7-5-8-21(15-19)28-2/h4-9,14-15,20,26H,3,10-13,16-17H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.56562  SlogP: 2.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140294  Sterimol/B1: 2.96793  Sterimol/B2: 3.34369  Sterimol/B3: 3.62171
  Sterimol/B4: 6.44104  Sterimol/L: 25.3667 
 
 Surface and Volume Properties
  Accessible surface: 727.519  Positive charged surface: 525.967  Negative charged surface: 201.552  Volume: 401.375
  Hydrophobic surface: 600.617  Hydrophilic surface: 126.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03264436
PUBCHEM-ZINC05421713