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AURORAFEINCHEMIE-ZINC04081524

 MMsINC code: MMs00466974
Type: Neutral
Formula: C22H28N4O4
SMILES:   OC(=O)C1N(CCC1)C(=O)C1CCN(CC1)C(=O)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H28N4O4/c23-17(12-15-13-24-18-5-2-1-4-16(15)18)21(28)25-10-7-14(8-11-25)20(27)26-9-3-6-19(26)22(29)30/h1-2,4-5,13-14,17,19,24H,3,6-12,23H2,(H,29,30)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -2.39141  SlogP: 1.35187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380738  Sterimol/B1: 3.04015  Sterimol/B2: 3.92434  Sterimol/B3: 4.6931
  Sterimol/B4: 5.34775  Sterimol/L: 20.4663 
 
 Surface and Volume Properties
  Accessible surface: 683.483  Positive charged surface: 460.449  Negative charged surface: 218.886  Volume: 393.375
  Hydrophobic surface: 465.426  Hydrophilic surface: 218.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.