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ANALYTICONDISCOVERY-ZINC05415389

 MMsINC code: MMs00037259
Type: Neutral
Formula: C23H33F3N4O2
SMILES:   FC(F)(F)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NCCN2CCCC2)ccc1
InChI:   InChI=1/C23H33F3N4O2/c1-2-17-16-30(22(32)28-20-7-5-6-19(15-20)23(24,25)26)12-8-18(17)14-21(31)27-9-13-29-10-3-4-11-29/h5-7,15,17-18H,2-4,8-14,16H2,1H3,(H,27,31)(H,28,32)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.537 g/mol  logS: -4.22921  SlogP: 4.499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039663  Sterimol/B1: 2.40075  Sterimol/B2: 3.0055  Sterimol/B3: 5.05619
  Sterimol/B4: 9.68271  Sterimol/L: 22.764 
 
 Surface and Volume Properties
  Accessible surface: 752.645  Positive charged surface: 500.286  Negative charged surface: 252.359  Volume: 429.25
  Hydrophobic surface: 558.574  Hydrophilic surface: 194.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00037260
ANALYTICONDISCOVERY-ZINC05415389