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ASINEX-ZINC04135563

 MMsINC code: MMs00309705
Type: Neutral
Formula: C18H21FN6O2
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1N1CCNCC1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C18H21FN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-3-5-13(19)6-4-12)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.404 g/mol  logS: -3.19614  SlogP: 1.3883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146057  Sterimol/B1: 2.09088  Sterimol/B2: 2.54769  Sterimol/B3: 5.15368
  Sterimol/B4: 10.0769  Sterimol/L: 14.1779 
 
 Surface and Volume Properties
  Accessible surface: 588.747  Positive charged surface: 444.913  Negative charged surface: 143.834  Volume: 337
  Hydrophobic surface: 463.343  Hydrophilic surface: 125.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00309706
ASINEX-ZINC04135563