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CHEMDIV-ZINC04034913

 MMsINC code: MMs00923437
Type: Neutral
Formula: C24H30FN3O2
SMILES:   Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C24H30FN3O2/c1-3-27(21-7-4-6-18(2)16-21)15-5-14-26-24(30)22-12-13-23(29)28(22)17-19-8-10-20(25)11-9-19/h4,6-11,16,22H,3,5,12-15,17H2,1-2H3,(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.521 g/mol  logS: -4.84975  SlogP: 3.92432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480611  Sterimol/B1: 2.60533  Sterimol/B2: 2.76649  Sterimol/B3: 4.54489
  Sterimol/B4: 8.9376  Sterimol/L: 18.9834 
 
 Surface and Volume Properties
  Accessible surface: 734.131  Positive charged surface: 469.846  Negative charged surface: 264.285  Volume: 413.25
  Hydrophobic surface: 628.45  Hydrophilic surface: 105.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.