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PUBCHEM-ZINC04356890

 MMsINC code: MMs03116281
Type: Neutral
Formula: C23H30FN3O3
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(C(=O)NCC(OCC)=O)C1CCCCC1
InChI:   InChI=1/C23H30FN3O3/c1-2-30-22(28)15-25-23(29)27(20-10-4-3-5-11-20)17-21-12-7-13-26(21)16-18-8-6-9-19(24)14-18/h6-9,12-14,20H,2-5,10-11,15-17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.509 g/mol  logS: -4.02579  SlogP: 4.6157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123396  Sterimol/B1: 4.58286  Sterimol/B2: 4.87345  Sterimol/B3: 4.98581
  Sterimol/B4: 7.65922  Sterimol/L: 17.4767 
 
 Surface and Volume Properties
  Accessible surface: 699.525  Positive charged surface: 456.068  Negative charged surface: 243.457  Volume: 407.375
  Hydrophobic surface: 592.052  Hydrophilic surface: 107.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.