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COMGENEX-ZINC04880988

 MMsINC code: MMs01165865
Type: Neutral
Formula: C23H24N4O4
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccc(cc1)C(OCC)=O)-c1cc(ccc1)C
InChI:   InChI=1/C23H24N4O4/c1-3-30-22(28)16-9-11-18(12-10-16)24-23(29)27-13-5-8-19(27)21-25-20(26-31-21)17-7-4-6-15(2)14-17/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,24,29)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=93.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -6.62419  SlogP: 4.68622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424622  Sterimol/B1: 3.97366  Sterimol/B2: 4.15696  Sterimol/B3: 4.53928
  Sterimol/B4: 9.46626  Sterimol/L: 20.0707 
 
 Surface and Volume Properties
  Accessible surface: 744.504  Positive charged surface: 471.359  Negative charged surface: 273.146  Volume: 400.375
  Hydrophobic surface: 614.695  Hydrophilic surface: 129.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.