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COMGENEX-ZINC06690813

 MMsINC code: MMs01186358
Type: Neutral
Formula: C20H28F3N5O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(CCN(C)C)C(=O)NCCC
InChI:   InChI=1/C20H28F3N5O/c1-4-8-25-19(29)28(12-11-26(2)3)15-18-24-9-10-27(18)14-16-6-5-7-17(13-16)20(21,22)23/h5-7,9-10,13H,4,8,11-12,14-15H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6584 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: 0.132251  Sterimol/B1: 4.21279  Sterimol/B2: 4.77948  Sterimol/B3: 5.12794
  Sterimol/B4: 7.91636  Sterimol/L: 17.7479 
 
 Surface and Volume Properties
  Accessible surface: 685.143  Positive charged surface: 454.49  Negative charged surface: 230.653  Volume: 391
  Hydrophobic surface: 497.696  Hydrophilic surface: 187.447
 
 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


MMs01186359
COMGENEX-ZINC06690813