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CHEMDIV-ZINC02521029

 MMsINC code: MMs00883201
Type: Neutral
Formula: C17H18F2N4O
SMILES:   Fc1cc(F)ccc1NC(=O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C17H18F2N4O/c18-13-4-5-15(14(19)11-13)21-17(24)12-22-7-9-23(10-8-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.354 g/mol  logS: -2.99853  SlogP: 2.1205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508092  Sterimol/B1: 2.36103  Sterimol/B2: 2.56912  Sterimol/B3: 4.19857
  Sterimol/B4: 6.1735  Sterimol/L: 17.9736 
 
 Surface and Volume Properties
  Accessible surface: 572.903  Positive charged surface: 382.908  Negative charged surface: 189.995  Volume: 302.125
  Hydrophobic surface: 514.348  Hydrophilic surface: 58.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00883202
CHEMDIV-ZINC02521029