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CHEMDIV-ZINC04178308

 MMsINC code: MMs00930989
Type: Neutral
Formula: C18H20N2O4
SMILES:   O1CC(O)C(O)C(O)C1n1c2c(cc3nc(cc(c3c2)C)C)cc1
InChI:   InChI=1/C18H20N2O4/c1-9-5-10(2)19-13-6-11-3-4-20(14(11)7-12(9)13)18-17(23)16(22)15(21)8-24-18/h3-7,15-18,21-23H,8H2,1-2H3/t15-,16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -2.50923  SlogP: 1.51334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578543  Sterimol/B1: 2.25143  Sterimol/B2: 3.17568  Sterimol/B3: 4.25839
  Sterimol/B4: 8.46389  Sterimol/L: 15.9592 
 
 Surface and Volume Properties
  Accessible surface: 561.776  Positive charged surface: 376.177  Negative charged surface: 174.446  Volume: 308
  Hydrophobic surface: 408.844  Hydrophilic surface: 152.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00930990
CHEMDIV-ZINC04178308