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ASINEX-ZINC04169626

 MMsINC code: MMs00314429
Type: Neutral
Formula: C18H18FN5O
SMILES:   Fc1ccc(cc1)CC(C(=O)Nc1ccc(cc1)CC)c1[nH]nnn1
InChI:   InChI=1/C18H18FN5O/c1-2-12-5-9-15(10-6-12)20-18(25)16(17-21-23-24-22-17)11-13-3-7-14(19)8-4-13/h3-10,16H,2,11H2,1H3,(H,20,25)(H,21,22,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.374 g/mol  logS: -4.18679  SlogP: 2.86614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358579  Sterimol/B1: 2.33157  Sterimol/B2: 3.31958  Sterimol/B3: 3.92051
  Sterimol/B4: 6.25693  Sterimol/L: 18.8636 
 
 Surface and Volume Properties
  Accessible surface: 587.656  Positive charged surface: 308.667  Negative charged surface: 249.182  Volume: 315.375
  Hydrophobic surface: 470.045  Hydrophilic surface: 117.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00314430
ASINEX-ZINC04169626