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ASINEX-ZINC04940872

 MMsINC code: MMs00406645
Type: Neutral
Formula: C21H23N5O3
SMILES:   O=C1N(CC(=O)c2ccccc2)C(=O)N(c2nc3n(c12)C(C)=C(N3C(C)C)C)C
InChI:   InChI=1/C21H23N5O3/c1-12(2)25-13(3)14(4)26-17-18(22-20(25)26)23(5)21(29)24(19(17)28)11-16(27)15-9-7-6-8-10-15/h6-10,12H,11H2,1-5H3

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Potential Energy
Epot(MMFF94)=56.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -4.77163  SlogP: 3.2148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592072  Sterimol/B1: 2.32094  Sterimol/B2: 2.75942  Sterimol/B3: 4.5201
  Sterimol/B4: 9.08855  Sterimol/L: 18.5165 
 
 Surface and Volume Properties
  Accessible surface: 658.839  Positive charged surface: 414.335  Negative charged surface: 244.504  Volume: 372
  Hydrophobic surface: 517.088  Hydrophilic surface: 141.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.