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ASINEX-ZINC04354050

 MMsINC code: MMs00326762
Type: Neutral
Formula: C22H28FN5O2
SMILES:   Fc1ccccc1C(N(CC1OCCC1)Cc1occc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C22H28FN5O2/c1-22(2,3)28-21(24-25-26-28)20(18-10-4-5-11-19(18)23)27(14-16-8-6-12-29-16)15-17-9-7-13-30-17/h4-6,8,10-12,17,20H,7,9,13-15H2,1-3H3/t17-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=184.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.497 g/mol  logS: -4.19174  SlogP: 4.6042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192892  Sterimol/B1: 3.55863  Sterimol/B2: 5.40388  Sterimol/B3: 5.99288
  Sterimol/B4: 8.0857  Sterimol/L: 14.1293 
 
 Surface and Volume Properties
  Accessible surface: 616.52  Positive charged surface: 355.132  Negative charged surface: 228.821  Volume: 388.25
  Hydrophobic surface: 530.863  Hydrophilic surface: 85.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00326763
ASINEX-ZINC04354050