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ASINEX-ZINC04497863

 MMsINC code: MMs00343189
Type: Neutral
Formula: C15H20FN3O2
SMILES:   Fc1cc(NC(=O)C(=O)NCC2N(CCC2)CC)ccc1
InChI:   InChI=1/C15H20FN3O2/c1-2-19-8-4-7-13(19)10-17-14(20)15(21)18-12-6-3-5-11(16)9-12/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,17,20)(H,18,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.342 g/mol  logS: -2.832  SlogP: 1.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374349  Sterimol/B1: 2.56195  Sterimol/B2: 2.78994  Sterimol/B3: 3.66329
  Sterimol/B4: 6.24219  Sterimol/L: 17.1677 
 
 Surface and Volume Properties
  Accessible surface: 547.569  Positive charged surface: 357.241  Negative charged surface: 190.327  Volume: 279.625
  Hydrophobic surface: 431.425  Hydrophilic surface: 116.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00343190
ASINEX-ZINC04497863