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PUBCHEM-ZINC03784962

 MMsINC code: MMs03076080
Type: Neutral
Formula: C22H30N2O4
SMILES:   O1CCC(NCc2c3c(ccc2O)c(O)c(cc3)CNC2CCOCC2)CC1
InChI:   InChI=1/C22H30N2O4/c25-21-4-3-19-18(20(21)14-24-17-7-11-28-12-8-17)2-1-15(22(19)26)13-23-16-5-9-27-10-6-16/h1-4,16-17,23-26H,5-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.4099  SlogP: 3.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530661  Sterimol/B1: 2.097  Sterimol/B2: 4.92887  Sterimol/B3: 5.34683
  Sterimol/B4: 6.67289  Sterimol/L: 18.1583 
 
 Surface and Volume Properties
  Accessible surface: 673.036  Positive charged surface: 513.148  Negative charged surface: 149.63  Volume: 382.625
  Hydrophobic surface: 542.005  Hydrophilic surface: 131.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03076081
PUBCHEM-ZINC03784962