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COMGENEX-ZINC06689896

 MMsINC code: MMs01185084
Type: Neutral
Formula: C20H28F3N5O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(CCN(C)C)C(=O)NCCC
InChI:   InChI=1/C20H28F3N5O/c1-4-9-25-19(29)28(13-12-26(2)3)15-18-24-10-11-27(18)14-16-5-7-17(8-6-16)20(21,22)23/h5-8,10-11H,4,9,12-15H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.472 g/mol  logS: -2.84761  SlogP: 4.2777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102025  Sterimol/B1: 4.02591  Sterimol/B2: 4.56846  Sterimol/B3: 5.15397
  Sterimol/B4: 7.92409  Sterimol/L: 19.0014 
 
 Surface and Volume Properties
  Accessible surface: 689.129  Positive charged surface: 458.156  Negative charged surface: 230.973  Volume: 389.5
  Hydrophobic surface: 497.144  Hydrophilic surface: 191.985
 
 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


MMs01185085
COMGENEX-ZINC06689896