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NCID-ZINC05486820

 MMsINC code: MMs02465522
Type: Neutral
Formula: C20H24N2O4
SMILES:   O1c2c(C(=O)c3cc(O)ccc13)c(NCCN(CC)CC)ccc2CO
InChI:   InChI=1/C20H24N2O4/c1-3-22(4-2)10-9-21-16-7-5-13(12-23)20-18(16)19(25)15-11-14(24)6-8-17(15)26-20/h5-8,11,21,23-24H,3-4,9-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.76448  SlogP: 3.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324163  Sterimol/B1: 2.35338  Sterimol/B2: 3.97547  Sterimol/B3: 4.79653
  Sterimol/B4: 9.12691  Sterimol/L: 17.0027 
 
 Surface and Volume Properties
  Accessible surface: 633.26  Positive charged surface: 450.046  Negative charged surface: 183.214  Volume: 344.375
  Hydrophobic surface: 445.951  Hydrophilic surface: 187.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02465523
NCID-ZINC05486820