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COMGENEX-ZINC04462584

 MMsINC code: MMs01141185
Type: Neutral
Formula: C25H29F2N3O
SMILES:   Fc1cc(NC(=O)N(Cc2n(ccc2)Cc2ccccc2C)CCCCC)ccc1F
InChI:   InChI=1/C25H29F2N3O/c1-3-4-7-14-30(25(31)28-21-12-13-23(26)24(27)16-21)18-22-11-8-15-29(22)17-20-10-6-5-9-19(20)2/h5-6,8-13,15-16H,3-4,7,14,17-18H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.523 g/mol  logS: -5.97145  SlogP: 6.88012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148514  Sterimol/B1: 2.36723  Sterimol/B2: 4.40517  Sterimol/B3: 5.0168
  Sterimol/B4: 12.1589  Sterimol/L: 17.6857 
 
 Surface and Volume Properties
  Accessible surface: 737.988  Positive charged surface: 442.863  Negative charged surface: 295.125  Volume: 424.5
  Hydrophobic surface: 677.437  Hydrophilic surface: 60.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.