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COMGENEX-ZINC06874917

 MMsINC code: MMs01221474
Type: Neutral
Formula: C19H27FN4O
SMILES:   Fc1ccc(-n2nc(CCC)c(C(=O)NCCN(C)C)c2CC)cc1
InChI:   InChI=1/C19H27FN4O/c1-5-7-16-18(19(25)21-12-13-23(3)4)17(6-2)24(22-16)15-10-8-14(20)9-11-15/h8-11H,5-7,12-13H2,1-4H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.45 g/mol  logS: -3.42333  SlogP: 2.81764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783078  Sterimol/B1: 2.3398  Sterimol/B2: 3.28952  Sterimol/B3: 4.63278
  Sterimol/B4: 9.57913  Sterimol/L: 17.7432 
 
 Surface and Volume Properties
  Accessible surface: 648.637  Positive charged surface: 455.232  Negative charged surface: 193.405  Volume: 352.125
  Hydrophobic surface: 556.697  Hydrophilic surface: 91.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01221475
COMGENEX-ZINC06874917