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PUBCHEM-ZINC04720009

 MMsINC code: MMs03162935
Type: Ionized
Formula: C23H28FN4O2+
SMILES:   Fc1cc(ccc1)C(CC(=O)NCC[NH+]1CCOCC1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C23H27FN4O2/c1-17-5-7-28-21(16-26-22(28)13-17)20(18-3-2-4-19(24)14-18)15-23(29)25-6-8-27-9-11-30-12-10-27/h2-5,7,13-14,16,20H,6,8-12,15H2,1H3,(H,25,29)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -3.29098  SlogP: 1.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212681  Sterimol/B1: 2.95059  Sterimol/B2: 4.7687  Sterimol/B3: 5.06542
  Sterimol/B4: 9.31267  Sterimol/L: 16.3373 
 
 Surface and Volume Properties
  Accessible surface: 680.164  Positive charged surface: 486.224  Negative charged surface: 193.94  Volume: 403.625
  Hydrophobic surface: 601.474  Hydrophilic surface: 78.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03162934
PUBCHEM-ZINC04720009