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COMGENEX-ZINC06838663

 MMsINC code: MMs01216632
Type: Ionized
Formula: C23H27FN3O+
SMILES:   Fc1cc(ccc1)C(CC(=O)NCC[NH+]1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26FN3O/c24-18-7-5-6-17(14-18)20(21-16-26-22-9-2-1-8-19(21)22)15-23(28)25-10-13-27-11-3-4-12-27/h1-2,5-9,14,16,20,26H,3-4,10-13,15H2,(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)=55.8839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.487 g/mol  logS: -4.12762  SlogP: 2.6239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127106  Sterimol/B1: 2.45613  Sterimol/B2: 2.5644  Sterimol/B3: 6.66289
  Sterimol/B4: 8.43308  Sterimol/L: 18.0482 
 
 Surface and Volume Properties
  Accessible surface: 681.986  Positive charged surface: 466.065  Negative charged surface: 211.663  Volume: 386.625
  Hydrophobic surface: 579.247  Hydrophilic surface: 102.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01216631
COMGENEX-ZINC06838663