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COMGENEX-ZINC06722022

 MMsINC code: MMs01192685
Type: Neutral
Formula: C18H23N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CNC(=O)C1CCC1
InChI:   InChI=1/C18H23N3O3/c1-3-11(2)21-15-8-7-13(18(23)24)9-14(15)20-16(21)10-19-17(22)12-5-4-6-12/h7-9,11-12H,3-6,10H2,1-2H3,(H,19,22)(H,23,24)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.32621  SlogP: 3.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845275  Sterimol/B1: 2.14765  Sterimol/B2: 2.52108  Sterimol/B3: 5.00968
  Sterimol/B4: 9.34285  Sterimol/L: 17.0312 
 
 Surface and Volume Properties
  Accessible surface: 589.919  Positive charged surface: 257.292  Negative charged surface: 166.182  Volume: 322.625
  Hydrophobic surface: 393.336  Hydrophilic surface: 196.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01192686
COMGENEX-ZINC06722022