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COMGENEX-ZINC06689275

 MMsINC code: MMs01184381
Type: Neutral
Formula: C21H22FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccccc1C)CC
InChI:   InChI=1/C21H22FN3O/c1-3-24(21(26)17-8-10-19(22)11-9-17)15-20-23-12-13-25(20)14-18-7-5-4-6-16(18)2/h4-13H,3,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.425 g/mol  logS: -4.38698  SlogP: 4.57402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158062  Sterimol/B1: 2.16676  Sterimol/B2: 4.16875  Sterimol/B3: 4.83276
  Sterimol/B4: 7.22247  Sterimol/L: 16.1755 
 
 Surface and Volume Properties
  Accessible surface: 593.523  Positive charged surface: 357.241  Negative charged surface: 236.283  Volume: 345.375
  Hydrophobic surface: 523.788  Hydrophilic surface: 69.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.