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COMGENEX-ZINC06724077

 MMsINC code: MMs01194818
Type: Neutral
Formula: C24H25F2N3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccc(F)cc1)C1CCCCC1
InChI:   InChI=1/C24H25F2N3O/c25-20-10-6-18(7-11-20)16-28-15-14-27-23(28)17-29(22-4-2-1-3-5-22)24(30)19-8-12-21(26)13-9-19/h6-15,22H,1-5,16-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=578.399 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: 0.111086  Sterimol/B1: 3.5012  Sterimol/B2: 4.63733  Sterimol/B3: 5.09043
  Sterimol/B4: 6.30469  Sterimol/L: 16.011 
 
 Surface and Volume Properties
  Accessible surface: 628.875  Positive charged surface: 385.024  Negative charged surface: 243.85  Volume: 378.5
  Hydrophobic surface: 577.43  Hydrophilic surface: 51.445
 
 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.