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COMGENEX-ZINC00250850

 MMsINC code: MMs01120839
Type: Neutral
Formula: C18H18FN3O
SMILES:   Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NC)CC)cc1
InChI:   InChI=1/C18H18FN3O/c1-3-15(20-2)17-21-16-7-5-4-6-14(16)18(23)22(17)13-10-8-12(19)9-11-13/h4-11,15,20H,3H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.36 g/mol  logS: -4.50022  SlogP: 3.5141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208021  Sterimol/B1: 2.39168  Sterimol/B2: 2.50466  Sterimol/B3: 5.65097
  Sterimol/B4: 7.1076  Sterimol/L: 13.8466 
 
 Surface and Volume Properties
  Accessible surface: 534.066  Positive charged surface: 330.115  Negative charged surface: 203.951  Volume: 297.875
  Hydrophobic surface: 466.5  Hydrophilic surface: 67.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01120840
COMGENEX-ZINC00250850