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COMGENEX-ZINC04780323

MMsINC code: MMs01159488

Type: Ionized
Formula: C24H27FN3O+
SMILES:   Fc1ccccc1-n1c(cc(C(=O)NCC[NH+]2CCCC2)c1C)-c1ccccc1
InChI:   InChI=1/C24H26FN3O/c1-18-20(24(29)26-13-16-27-14-7-8-15-27)17-23(19-9-3-2-4-10-19)28(18)22-12-6-5-11-21(22)25/h2-6,9-12,17H,7-8,13-16H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.498 g/mol  logS: -5.12153  SlogP: 3.00032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503193  Sterimol/B1: 2.4776  Sterimol/B2: 2.56321  Sterimol/B3: 4.80994
  Sterimol/B4: 8.94765  Sterimol/L: 18.8085 
 
 Surface and Volume Properties
  Accessible surface: 690.971  Positive charged surface: 467.859  Negative charged surface: 223.112  Volume: 399
  Hydrophobic surface: 621.788  Hydrophilic surface: 69.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01159487
COMGENEX-ZINC04780323