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COMGENEX-ZINC06689323

 MMsINC code: MMs01184436
Type: Neutral
Formula: C26H30FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1cc(ccc1C)C)C1CCCCC1
InChI:   InChI=1/C26H30FN3O/c1-19-8-9-20(2)22(16-19)17-29-15-14-28-25(29)18-30(24-6-4-3-5-7-24)26(31)21-10-12-23(27)13-11-21/h8-16,24H,3-7,17-18H2,1-2H3

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Potential Energy
Epot(MMFF94)=316.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.544 g/mol  logS: -6.00483  SlogP: 6.19524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160168  Sterimol/B1: 2.42482  Sterimol/B2: 2.52075  Sterimol/B3: 6.52114
  Sterimol/B4: 9.10836  Sterimol/L: 16.0706 
 
 Surface and Volume Properties
  Accessible surface: 674.917  Positive charged surface: 426.293  Negative charged surface: 248.624  Volume: 418.125
  Hydrophobic surface: 627.12  Hydrophilic surface: 47.797
 
 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.