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COMGENEX-ZINC06713157

 MMsINC code: MMs01192285
Type: Ionized
Formula: C26H33FN3O+
SMILES:   Fc1ccc(cc1)C(CC(=O)NCC[NH+]1CCCCC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H32FN3O/c1-2-30-19-24(22-8-4-5-9-25(22)30)23(20-10-12-21(27)13-11-20)18-26(31)28-14-17-29-15-6-3-7-16-29/h4-5,8-13,19,23H,2-3,6-7,14-18H2,1H3,(H,28,31)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.568 g/mol  logS: -4.55061  SlogP: 3.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102009  Sterimol/B1: 2.82087  Sterimol/B2: 4.44284  Sterimol/B3: 6.00362
  Sterimol/B4: 7.68298  Sterimol/L: 19.471 
 
 Surface and Volume Properties
  Accessible surface: 743.898  Positive charged surface: 518.639  Negative charged surface: 220.95  Volume: 437.25
  Hydrophobic surface: 657.005  Hydrophilic surface: 86.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01192284
COMGENEX-ZINC06713157