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MAYBRIDGE-ZINC04324919

 MMsINC code: MMs02167024
Type: Neutral
Formula: C19H24FN5O
SMILES:   Fc1ccc(NC(=O)CN2CCN(CC2)c2ncc(cn2)CCC)cc1
InChI:   InChI=1/C19H24FN5O/c1-2-3-15-12-21-19(22-13-15)25-10-8-24(9-11-25)14-18(26)23-17-6-4-16(20)5-7-17/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.433 g/mol  logS: -4.34594  SlogP: 2.32887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346083  Sterimol/B1: 2.80802  Sterimol/B2: 3.05796  Sterimol/B3: 4.15051
  Sterimol/B4: 6.86885  Sterimol/L: 20.5177 
 
 Surface and Volume Properties
  Accessible surface: 649.837  Positive charged surface: 480.028  Negative charged surface: 169.81  Volume: 345.125
  Hydrophobic surface: 555.834  Hydrophilic surface: 94.003
 
 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


MMs02167025
MAYBRIDGE-ZINC04324919