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IBS-ZINC02229961

 MMsINC code: MMs01809996
Type: Neutral
Formula: C19H21FN4O2
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)CCNC(=O)c1ccncc1
InChI:   InChI=1/C19H21FN4O2/c20-17-3-1-2-16(14-17)19(26)24-12-10-23(11-13-24)9-8-22-18(25)15-4-6-21-7-5-15/h1-7,14H,8-13H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.401 g/mol  logS: -2.44906  SlogP: 1.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543514  Sterimol/B1: 2.63578  Sterimol/B2: 2.89759  Sterimol/B3: 4.81051
  Sterimol/B4: 7.17205  Sterimol/L: 18.3952 
 
 Surface and Volume Properties
  Accessible surface: 627.266  Positive charged surface: 425.364  Negative charged surface: 201.901  Volume: 335.25
  Hydrophobic surface: 531.04  Hydrophilic surface: 96.226
 
 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


MMs01809997
IBS-ZINC02229961