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COMGENEX-ZINC04925308

 MMsINC code: MMs01169769
Type: Ionized
Formula: C18H31N4O2S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)CCC[NH+](C)C
InChI:   InChI=1/C18H30N4O2S/c1-21(2)11-5-12-22(14-16(23)20-18-19-10-13-25-18)17(24)9-8-15-6-3-4-7-15/h10,13,15H,3-9,11-12,14H2,1-2H3,(H,19,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.538 g/mol  logS: -3.88338  SlogP: 1.4152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856195  Sterimol/B1: 2.11471  Sterimol/B2: 3.42077  Sterimol/B3: 4.94858
  Sterimol/B4: 11.0903  Sterimol/L: 16.7997 
 
 Surface and Volume Properties
  Accessible surface: 687.39  Positive charged surface: 535.773  Negative charged surface: 151.616  Volume: 372
  Hydrophobic surface: 539.395  Hydrophilic surface: 147.995
 
 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:


MMs01169768
COMGENEX-ZINC04925308