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KEYORGANICS-ZINC01399441

 MMsINC code: MMs02105481
Type: Ionized
Formula: C23H30N3O3S+
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H29N3O3S/c1-2-29-23(28)21-18-10-6-7-11-19(18)30-22(21)24-20(27)16-25-12-14-26(15-13-25)17-8-4-3-5-9-17/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -5.09382  SlogP: 2.14714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675825  Sterimol/B1: 2.55804  Sterimol/B2: 4.09201  Sterimol/B3: 4.86236
  Sterimol/B4: 9.85432  Sterimol/L: 20.4406 
 
 Surface and Volume Properties
  Accessible surface: 731.153  Positive charged surface: 536.152  Negative charged surface: 195  Volume: 419.625
  Hydrophobic surface: 624.041  Hydrophilic surface: 107.112
 
 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:


MMs02105480
KEYORGANICS-ZINC01399441