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COMGENEX-ZINC06690005

 MMsINC code: MMs01185226
Type: Neutral
Formula: C18H23N3O4
SMILES:   O1CCCC1Cn1c2c(nc1CNC(=O)CCC)cc(cc2)C(O)=O
InChI:   InChI=1/C18H23N3O4/c1-2-4-17(22)19-10-16-20-14-9-12(18(23)24)6-7-15(14)21(16)11-13-5-3-8-25-13/h6-7,9,13H,2-5,8,10-11H2,1H3,(H,19,22)(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -3.06531  SlogP: 2.8626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764262  Sterimol/B1: 2.45477  Sterimol/B2: 2.99245  Sterimol/B3: 4.87723
  Sterimol/B4: 7.35624  Sterimol/L: 18.1628 
 
 Surface and Volume Properties
  Accessible surface: 594.634  Positive charged surface: 409.205  Negative charged surface: 185.429  Volume: 328.875
  Hydrophobic surface: 405.845  Hydrophilic surface: 188.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01185227
COMGENEX-ZINC06690005