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ASINEX-ZINC04230438

 MMsINC code: MMs00319488
Type: Tautomer
Formula: C23H25F2N5
SMILES:   Fc1ccc(cc1)C=1CCN(CC=1)C(c1ccc(F)cc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H25F2N5/c1-23(2,3)30-22(26-27-28-30)21(18-6-10-20(25)11-7-18)29-14-12-17(13-15-29)16-4-8-19(24)9-5-16/h4-12,21H,13-15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.484 g/mol  logS: -4.5863  SlogP: 4.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116304  Sterimol/B1: 2.97882  Sterimol/B2: 4.5045  Sterimol/B3: 5.72364
  Sterimol/B4: 7.48515  Sterimol/L: 17.2137 
 
 Surface and Volume Properties
  Accessible surface: 654.205  Positive charged surface: 352.624  Negative charged surface: 268.165  Volume: 388.125
  Hydrophobic surface: 568.559  Hydrophilic surface: 85.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00319487
ASINEX-ZINC04230438