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CHEMDIV-ZINC00756779

 MMsINC code: MMs00858679
Type: Neutral
Formula: C24H23FN4
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3NC2CCCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C24H23FN4/c25-18-11-13-20(14-12-18)29-15-21(17-7-3-1-4-8-17)22-23(26-16-27-24(22)29)28-19-9-5-2-6-10-19/h1,3-4,7-8,11-16,19H,2,5-6,9-10H2,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.474 g/mol  logS: -7.83279  SlogP: 5.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063261  Sterimol/B1: 2.33299  Sterimol/B2: 3.22488  Sterimol/B3: 3.63249
  Sterimol/B4: 9.97895  Sterimol/L: 18.0042 
 
 Surface and Volume Properties
  Accessible surface: 647.324  Positive charged surface: 412.91  Negative charged surface: 229.793  Volume: 378.125
  Hydrophobic surface: 589.667  Hydrophilic surface: 57.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00858680
CHEMDIV-ZINC00756779