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COMGENEX-ZINC04925298

 MMsINC code: MMs01169765
Type: Ionized
Formula: C24H32N3OS+
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)NCCC[NH+]1CCCCC1C
InChI:   InChI=1/C24H31N3OS/c1-18-9-6-7-14-26(18)15-8-13-25-23(28)22-17-21-12-16-29-24(21)27(22)19(2)20-10-4-3-5-11-20/h3-5,10-12,16-19H,6-9,13-15H2,1-2H3,(H,25,28)/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.606 g/mol  logS: -5.53783  SlogP: 3.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796732  Sterimol/B1: 3.34259  Sterimol/B2: 3.85968  Sterimol/B3: 5.48448
  Sterimol/B4: 7.72239  Sterimol/L: 18.0979 
 
 Surface and Volume Properties
  Accessible surface: 721.15  Positive charged surface: 482.333  Negative charged surface: 233.878  Volume: 425.75
  Hydrophobic surface: 636.388  Hydrophilic surface: 84.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01169764
COMGENEX-ZINC04925298