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CHEMDIV-ZINC04872181

 MMsINC code: MMs00958900
Type: Ionized
Formula: C22H42N3O2S+
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCCC[NH+]1CCCCC1C)C
InChI:   InChI=1/C22H41N3O2S/c1-17-8-10-19(11-9-17)21(26)24-20(12-16-28-3)22(27)23-13-6-15-25-14-5-4-7-18(25)2/h17-20H,4-16H2,1-3H3,(H,23,27)(H,24,26)/p+1/t17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.663 g/mol  logS: -4.6557  SlogP: 2.0142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459729  Sterimol/B1: 2.5389  Sterimol/B2: 3.80122  Sterimol/B3: 4.56242
  Sterimol/B4: 9.75018  Sterimol/L: 22.3642 
 
 Surface and Volume Properties
  Accessible surface: 789.788  Positive charged surface: 599.017  Negative charged surface: 190.771  Volume: 439.875
  Hydrophobic surface: 626.368  Hydrophilic surface: 163.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00958899
CHEMDIV-ZINC04872181