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PUBCHEM-ZINC04217259

 MMsINC code: MMs03102380
Type: Neutral
Formula: C22H28N2O3
SMILES:   O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(NCCCCC)C=CC2=O)C
InChI:   InChI=1/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -3.75104  SlogP: 2.30867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118491  Sterimol/B1: 3.50882  Sterimol/B2: 4.55985  Sterimol/B3: 5.45203
  Sterimol/B4: 5.55474  Sterimol/L: 17.3683 
 
 Surface and Volume Properties
  Accessible surface: 596.164  Positive charged surface: 440.653  Negative charged surface: 155.511  Volume: 355.875
  Hydrophobic surface: 463.07  Hydrophilic surface: 133.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03102381
PUBCHEM-ZINC04217259