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CHEMDIV-ZINC05051211

 MMsINC code: MMs00983495
Type: Ionized
Formula: C21H27N2O2S+
SMILES:   s1c-2c(cc1C(=O)NCCC[NH+]1CC(CCC1)C)COc1c-2cccc1
InChI:   InChI=1/C21H26N2O2S/c1-15-6-4-10-23(13-15)11-5-9-22-21(24)19-12-16-14-25-18-8-3-2-7-17(18)20(16)26-19/h2-3,7-8,12,15H,4-6,9-11,13-14H2,1H3,(H,22,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -4.93683  SlogP: 3.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022877  Sterimol/B1: 2.39964  Sterimol/B2: 4.74532  Sterimol/B3: 5.39043
  Sterimol/B4: 5.57613  Sterimol/L: 20.7631 
 
 Surface and Volume Properties
  Accessible surface: 675.117  Positive charged surface: 468.173  Negative charged surface: 206.944  Volume: 369.5
  Hydrophobic surface: 565.899  Hydrophilic surface: 109.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00983494
CHEMDIV-ZINC05051211