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PUBCHEM-ZINC05844232

 MMsINC code: MMs03412551
Type: Neutral
Formula: C23H25N5O3
SMILES:   O(CC)C(=O)N1CCN(CC1)c1nc2nc(NC(=O)C)ccc2c(c1)-c1ccccc1
InChI:   InChI=1/C23H25N5O3/c1-3-31-23(30)28-13-11-27(12-14-28)21-15-19(17-7-5-4-6-8-17)18-9-10-20(24-16(2)29)25-22(18)26-21/h4-10,15H,3,11-14H2,1-2H3,(H,24,25,26,29)

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Potential Energy
Epot(MMFF94)=119.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -6.23011  SlogP: 3.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065718  Sterimol/B1: 2.32264  Sterimol/B2: 6.03371  Sterimol/B3: 7.38551
  Sterimol/B4: 8.21126  Sterimol/L: 17.5194 
 
 Surface and Volume Properties
  Accessible surface: 727.019  Positive charged surface: 498.942  Negative charged surface: 221.318  Volume: 397.75
  Hydrophobic surface: 566.797  Hydrophilic surface: 160.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.