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IFLAB-ZINC04303798

 MMsINC code: MMs02037325
Type: Ionized
Formula: C23H29FN3O3+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(CNC(=O)CCC)c1cc2OCOc2cc1
InChI:   InChI=1/C23H28FN3O3/c1-2-5-23(28)25-15-20(17-8-9-21-22(14-17)30-16-29-21)27-12-10-26(11-13-27)19-7-4-3-6-18(19)24/h3-4,6-9,14,20H,2,5,10-13,15-16H2,1H3,(H,25,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.501 g/mol  logS: -4.24953  SlogP: 2.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596206  Sterimol/B1: 2.60614  Sterimol/B2: 3.10288  Sterimol/B3: 4.45587
  Sterimol/B4: 8.87262  Sterimol/L: 20.1013 
 
 Surface and Volume Properties
  Accessible surface: 697.66  Positive charged surface: 510.021  Negative charged surface: 187.639  Volume: 406.125
  Hydrophobic surface: 559.659  Hydrophilic surface: 138.001
 
 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:


MMs02037324
IFLAB-ZINC04303798