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PUBCHEM-ZINC03784962

 MMsINC code: MMs03076081
Type: Ionized
Formula: C22H32N2O4+2
SMILES:   O1CCC([NH2+]Cc2c3c(ccc2O)c(O)c(cc3)C[NH2+]C2CCOCC2)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/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -3.36112  SlogP: 1.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203665  Sterimol/B1: 2.51689  Sterimol/B2: 3.54736  Sterimol/B3: 4.0101
  Sterimol/B4: 7.06414  Sterimol/L: 20.6854 
 
 Surface and Volume Properties
  Accessible surface: 682.787  Positive charged surface: 537.831  Negative charged surface: 133.737  Volume: 383.625
  Hydrophobic surface: 570.212  Hydrophilic surface: 112.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03076080
PUBCHEM-ZINC03784962