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ANALYTICONDISCOVERY-ZINC04277902

MMsINC code: MMs00035443

Type: Neutral
Formula: C26H36FN5O5
SMILES:   Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C
(=O)N
InChI:   InChI=1/C26H36FN5O5/c27-20-8-4-7-19(16-20)25(35)31-9-10-32(26(36)30-11-13-37-14-12-30)22(17-31)24(34)29-21(23(28)33)15-18-5-2-1-3-6-18/h4,7-8,16,18,21-22H,1-3,5-6,9-15,17H2,(H2,28,33)(H,29,34)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=219.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.602 g/mol  logS: -5.4163  SlogP: 1.3448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694684  Sterimol/B1: 3.68909  Sterimol/B2: 3.85763  Sterimol/B3: 4.26711
  Sterimol/B4: 11.0487  Sterimol/L: 17.026 
 
 Surface and Volume Properties
  Accessible surface: 791.918  Positive charged surface: 571.029  Negative charged surface: 220.89  Volume: 477.25
  Hydrophobic surface: 624.562  Hydrophilic surface: 167.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.