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ASINEX-ZINC04873621

 MMsINC code: MMs00391289
Type: Neutral
Formula: C22H27FN6O2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C(=O)c1occc1)CC(C)C
InChI:   InChI=1/C22H27FN6O2/c1-16(2)14-19(21-24-25-26-29(21)15-17-5-7-18(23)8-6-17)27-9-11-28(12-10-27)22(30)20-4-3-13-31-20/h3-8,13,16,19H,9-12,14-15H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=138.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.496 g/mol  logS: -4.28993  SlogP: 3.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105489  Sterimol/B1: 2.66228  Sterimol/B2: 4.1163  Sterimol/B3: 5.69347
  Sterimol/B4: 6.35519  Sterimol/L: 18.8186 
 
 Surface and Volume Properties
  Accessible surface: 655.042  Positive charged surface: 381.784  Negative charged surface: 245.471  Volume: 398.25
  Hydrophobic surface: 551.849  Hydrophilic surface: 103.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00391290
ASINEX-ZINC04873621