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CHEMDIV-ZINC06808279

 MMsINC code: MMs01035773
Type: Neutral
Formula: C20H24N6O3
SMILES:   O(C(=O)c1ccc(NC(=O)CCC=2C(=Nc3n(nc(n3)CN)C=2C)C)cc1)CC
InChI:   InChI=1/C20H24N6O3/c1-4-29-19(28)14-5-7-15(8-6-14)23-18(27)10-9-16-12(2)22-20-24-17(11-21)25-26(20)13(16)3/h5-8H,4,9-11,21H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=115.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.451 g/mol  logS: -3.64524  SlogP: 2.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311094  Sterimol/B1: 3.12824  Sterimol/B2: 4.15361  Sterimol/B3: 4.19214
  Sterimol/B4: 5.29749  Sterimol/L: 23.8741 
 
 Surface and Volume Properties
  Accessible surface: 711.688  Positive charged surface: 470.562  Negative charged surface: 241.126  Volume: 376.5
  Hydrophobic surface: 455.789  Hydrophilic surface: 255.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.