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CHEMDIV-ZINC04911427

 MMsINC code: MMs00964845
Type: Ionized
Formula: C25H36N3OS+
SMILES:   s1cc(c2CCCCCc12)C(=O)NCCC[NH+]1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C25H35N3OS/c1-19-9-10-20(2)23(17-19)28-15-13-27(14-16-28)12-6-11-26-25(29)22-18-30-24-8-5-3-4-7-21(22)24/h9-10,17-18H,3-8,11-16H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.649 g/mol  logS: -5.36904  SlogP: 3.15878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609811  Sterimol/B1: 2.22759  Sterimol/B2: 3.60326  Sterimol/B3: 6.02959
  Sterimol/B4: 8.45199  Sterimol/L: 21.0517 
 
 Surface and Volume Properties
  Accessible surface: 765.16  Positive charged surface: 558.341  Negative charged surface: 206.819  Volume: 443.625
  Hydrophobic surface: 696.458  Hydrophilic surface: 68.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00964844
CHEMDIV-ZINC04911427