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COMGENEX-ZINC06695655

MMsINC code: MMs01187301

Type: Neutral
Formula: C21H24FN5O
SMILES:   Fc1ccccc1Cn1ccnc1CN(Cc1cccnc1)C(=O)NC(C)C
InChI:   InChI=1/C21H24FN5O/c1-16(2)25-21(28)27(13-17-6-5-9-23-12-17)15-20-24-10-11-26(20)14-18-7-3-4-8-19(18)22/h3-12,16H,13-15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.1345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.455 g/mol  logS: -2.82335  SlogP: 4.3849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252445  Sterimol/B1: 2.22199  Sterimol/B2: 4.23567  Sterimol/B3: 4.94378
  Sterimol/B4: 10.7352  Sterimol/L: 13.6616 
 
 Surface and Volume Properties
  Accessible surface: 642.08  Positive charged surface: 446.498  Negative charged surface: 195.582  Volume: 373
  Hydrophobic surface: 532.188  Hydrophilic surface: 109.892
 
 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: no related molecules available.