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IFLAB-ZINC04303794

 MMsINC code: MMs02037316
Type: Neutral
Formula: C23H28FN3O3
SMILES:   Fc1ccc(N2CCN(CC2)C(CNC(=O)C(C)C)c2cc3OCOc3cc2)cc1
InChI:   InChI=1/C23H28FN3O3/c1-16(2)23(28)25-14-20(17-3-8-21-22(13-17)30-15-29-21)27-11-9-26(10-12-27)19-6-4-18(24)5-7-19/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.493 g/mol  logS: -3.96047  SlogP: 3.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455279  Sterimol/B1: 3.46323  Sterimol/B2: 3.81504  Sterimol/B3: 4.87932
  Sterimol/B4: 8.02482  Sterimol/L: 18.6905 
 
 Surface and Volume Properties
  Accessible surface: 679.666  Positive charged surface: 460.733  Negative charged surface: 218.933  Volume: 395.75
  Hydrophobic surface: 544.7  Hydrophilic surface: 134.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02037317
IFLAB-ZINC04303794