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CHEMDIV-ZINC04936720

 MMsINC code: MMs00971153
Type: Ionized
Formula: C23H36N4O2S+2
SMILES:   S(CC(=O)NCCC[NH+]1CC[NH+](CC1)CCC)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C23H34N4O2S/c1-3-11-25-13-15-26(16-14-25)12-7-10-24-22(28)18-30-21-17-23(29)27(4-2)20-9-6-5-8-19(20)21/h5-6,8-9,17H,3-4,7,10-16,18H2,1-2H3,(H,24,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.633 g/mol  logS: -4.293  SlogP: -0.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033409  Sterimol/B1: 2.70696  Sterimol/B2: 2.99785  Sterimol/B3: 4.71503
  Sterimol/B4: 7.56365  Sterimol/L: 23.3455 
 
 Surface and Volume Properties
  Accessible surface: 782.013  Positive charged surface: 583.885  Negative charged surface: 198.128  Volume: 442.875
  Hydrophobic surface: 583.784  Hydrophilic surface: 198.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00971152
CHEMDIV-ZINC04936720