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PUBCHEM-ZINC04925807

 MMsINC code: MMs03184377
Type: Neutral
Formula: C22H27N7O
SMILES:   Oc1ccc(N2CCN(CC2)C(c2ncccc2)c2nnnn2C2CCCC2)cc1
InChI:   InChI=1/C22H27N7O/c30-19-10-8-17(9-11-19)27-13-15-28(16-14-27)21(20-7-3-4-12-23-20)22-24-25-26-29(22)18-5-1-2-6-18/h3-4,7-12,18,21,30H,1-2,5-6,13-16H2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=173.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -2.05998  SlogP: 2.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522733  Sterimol/B1: 2.76165  Sterimol/B2: 3.36925  Sterimol/B3: 5.3084
  Sterimol/B4: 9.4366  Sterimol/L: 18.5419 
 
 Surface and Volume Properties
  Accessible surface: 671.945  Positive charged surface: 442.398  Negative charged surface: 196.893  Volume: 391.625
  Hydrophobic surface: 578.719  Hydrophilic surface: 93.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03184378
PUBCHEM-ZINC04925807