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IFLAB-ZINC04303793

 MMsINC code: MMs02037314
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.533 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: 0.192878  Sterimol/B1: 3.07222  Sterimol/B2: 3.84635  Sterimol/B3: 4.5668
  Sterimol/B4: 12.3772  Sterimol/L: 15.3963 
 
 Surface and Volume Properties
  Accessible surface: 674.742  Positive charged surface: 449.462  Negative charged surface: 225.28  Volume: 392
  Hydrophobic surface: 533.729  Hydrophilic surface: 141.013
 
 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


MMs02037315
IFLAB-ZINC04303793