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COMGENEX-ZINC06711988

 MMsINC code: MMs01191649
Type: Ionized
Formula: C25H31FN3O2+
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCC[NH+]1CCOCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H30FN3O2/c1-28-18-23(21-8-2-3-9-24(21)28)22(19-6-4-7-20(26)16-19)17-25(30)27-10-5-11-29-12-14-31-15-13-29/h2-4,6-9,16,18,22H,5,10-15,17H2,1H3,(H,27,30)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.54 g/mol  logS: -3.9625  SlogP: 2.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732961  Sterimol/B1: 2.3335  Sterimol/B2: 3.00949  Sterimol/B3: 6.6969
  Sterimol/B4: 9.06787  Sterimol/L: 20.6343 
 
 Surface and Volume Properties
  Accessible surface: 735.081  Positive charged surface: 524.056  Negative charged surface: 206.836  Volume: 428.75
  Hydrophobic surface: 653.242  Hydrophilic surface: 81.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01191648
COMGENEX-ZINC06711988