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COMGENEX-ZINC04795952

 MMsINC code: MMs01161671
Type: Neutral
Formula: C21H27F2N3O
SMILES:   Fc1cccc(F)c1Cn1c2c(CCCC2)c(C)c1C(=O)NCCN(C)C
InChI:   InChI=1/C21H27F2N3O/c1-14-15-7-4-5-10-19(15)26(13-16-17(22)8-6-9-18(16)23)20(14)21(27)24-11-12-25(2)3/h6,8-9H,4-5,7,10-13H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.463 g/mol  logS: -3.52619  SlogP: 3.55956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956342  Sterimol/B1: 2.25528  Sterimol/B2: 3.07403  Sterimol/B3: 4.71769
  Sterimol/B4: 9.94635  Sterimol/L: 16.5398 
 
 Surface and Volume Properties
  Accessible surface: 612.736  Positive charged surface: 461.407  Negative charged surface: 151.329  Volume: 363.75
  Hydrophobic surface: 566.973  Hydrophilic surface: 45.763
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01161672
COMGENEX-ZINC04795952