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IBS-ZINC02208914

 MMsINC code: MMs01803436
Type: Neutral
Formula: C22H26FN7O
SMILES:   Fc1ccc(N2CCN(CC2)Cc2nc(nc(n2)N)Nc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C22H26FN7O/c1-2-31-19-9-5-17(6-10-19)25-22-27-20(26-21(24)28-22)15-29-11-13-30(14-12-29)18-7-3-16(23)4-8-18/h3-10H,2,11-15H2,1H3,(H3,24,25,26,27,28)

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Potential Energy
Epot(MMFF94)=110.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.496 g/mol  logS: -5.24131  SlogP: 3.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690911  Sterimol/B1: 3.74812  Sterimol/B2: 3.77837  Sterimol/B3: 4.99
  Sterimol/B4: 6.04392  Sterimol/L: 22.2349 
 
 Surface and Volume Properties
  Accessible surface: 730.186  Positive charged surface: 510.496  Negative charged surface: 219.69  Volume: 399.625
  Hydrophobic surface: 544.858  Hydrophilic surface: 185.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01803437
IBS-ZINC02208914