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COMGENEX-ZINC04455054

 MMsINC code: MMs01139619
Type: Ionized
Formula: C19H27N4O2S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCc1ccccc1)CC[NH+](C)C)C
InChI:   InChI=1/C19H26N4O2S/c1-15-14-26-19(20-15)21-17(24)13-23(12-11-22(2)3)18(25)10-9-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3,(H,20,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.517 g/mol  logS: -3.0231  SlogP: 0.99589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080467  Sterimol/B1: 3.59417  Sterimol/B2: 3.79079  Sterimol/B3: 4.78238
  Sterimol/B4: 8.14392  Sterimol/L: 16.2207 
 
 Surface and Volume Properties
  Accessible surface: 691.773  Positive charged surface: 471.127  Negative charged surface: 220.646  Volume: 377.75
  Hydrophobic surface: 547.786  Hydrophilic surface: 143.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01139618
COMGENEX-ZINC04455054