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CHEMDIV-ZINC04939257

 MMsINC code: MMs00971831
Type: Ionized
Formula: C23H30N3O2S+
SMILES:   s1c-2c(cc1C(=O)NCC[NH+](C)C1CCCCC1)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C23H29N3O2S/c1-3-26-19-12-8-7-11-17(19)21-18(23(26)28)15-20(29-21)22(27)24-13-14-25(2)16-9-5-4-6-10-16/h7-8,11-12,15-16H,3-6,9-10,13-14H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -5.62321  SlogP: 2.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457805  Sterimol/B1: 2.01132  Sterimol/B2: 3.11239  Sterimol/B3: 6.03285
  Sterimol/B4: 7.4235  Sterimol/L: 20.0915 
 
 Surface and Volume Properties
  Accessible surface: 707.029  Positive charged surface: 489.233  Negative charged surface: 217.796  Volume: 408.375
  Hydrophobic surface: 583.593  Hydrophilic surface: 123.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00971830
CHEMDIV-ZINC04939257