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CHEMDIV-ZINC04886022

 MMsINC code: MMs00961387
Type: Ionized
Formula: C23H30N3OS+
SMILES:   s1c2nc3cc(ccc3cc2cc1C(=O)NCCC[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C23H29N3OS/c1-15-5-6-18-11-19-12-21(28-23(19)25-20(18)10-15)22(27)24-7-4-8-26-13-16(2)9-17(3)14-26/h5-6,10-12,16-17H,4,7-9,13-14H2,1-3H3,(H,24,27)/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.579 g/mol  logS: -6.24428  SlogP: 3.43862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592325  Sterimol/B1: 2.73488  Sterimol/B2: 3.41839  Sterimol/B3: 5.7638
  Sterimol/B4: 6.28212  Sterimol/L: 21.6611 
 
 Surface and Volume Properties
  Accessible surface: 722.233  Positive charged surface: 475.69  Negative charged surface: 234.953  Volume: 403.625
  Hydrophobic surface: 595.765  Hydrophilic surface: 126.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00961386
CHEMDIV-ZINC04886022