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ASINEX-ZINC04968386

 MMsINC code: MMs00417349
Type: Neutral
Formula: C23H27FN6
SMILES:   Fc1ccccc1C(N1CC2N(CCC2)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H27FN6/c24-21-11-5-4-10-20(21)22(29-16-15-28-13-6-9-19(28)17-29)23-25-26-27-30(23)14-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.509 g/mol  logS: -3.4241  SlogP: 3.28617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175173  Sterimol/B1: 2.98735  Sterimol/B2: 3.11053  Sterimol/B3: 7.76009
  Sterimol/B4: 8.35573  Sterimol/L: 17.203 
 
 Surface and Volume Properties
  Accessible surface: 661.615  Positive charged surface: 408.39  Negative charged surface: 220.385  Volume: 394.75
  Hydrophobic surface: 627.342  Hydrophilic surface: 34.273
 
 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


MMs00417350
ASINEX-ZINC04968386


MMs00417351
ASINEX-ZINC04968386