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COMGENEX-ZINC06723784

 MMsINC code: MMs01194527
Type: Neutral
Formula: C24H25F2N3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1ccc(F)cc1)C1CCCCC1
InChI:   InChI=1/C24H25F2N3O/c25-19-12-10-18(11-13-19)16-28-15-14-27-23(28)17-29(20-6-2-1-3-7-20)24(30)21-8-4-5-9-22(21)26/h4-5,8-15,20H,1-3,6-7,16-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=345.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.48 g/mol  logS: -5.35197  SlogP: 5.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163867  Sterimol/B1: 3.576  Sterimol/B2: 5.14722  Sterimol/B3: 5.3956
  Sterimol/B4: 5.42651  Sterimol/L: 16.629 
 
 Surface and Volume Properties
  Accessible surface: 616.41  Positive charged surface: 362.799  Negative charged surface: 253.611  Volume: 381.75
  Hydrophobic surface: 558.362  Hydrophilic surface: 58.048
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.