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PUBCHEM-ZINC03705918

 MMsINC code: MMs03051546
Type: Neutral
Formula: C17H21FN4
SMILES:   Fc1ccccc1-n1nc(c2CCNc12)C1N(CCCC1)C
InChI:   InChI=1/C17H21FN4/c1-21-11-5-4-8-15(21)16-12-9-10-19-17(12)22(20-16)14-7-3-2-6-13(14)18/h2-3,6-7,15,19H,4-5,8-11H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.381 g/mol  logS: -2.90388  SlogP: 3.23167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121291  Sterimol/B1: 2.19197  Sterimol/B2: 4.88557  Sterimol/B3: 6.13493
  Sterimol/B4: 6.51075  Sterimol/L: 14.6141 
 
 Surface and Volume Properties
  Accessible surface: 531.723  Positive charged surface: 388.647  Negative charged surface: 143.076  Volume: 293.375
  Hydrophobic surface: 496.62  Hydrophilic surface: 35.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03051547
PUBCHEM-ZINC03705918