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CHEMDIV-ZINC04908232

MMsINC code: MMs00963658

Type: Ionized
Formula: C23H32N3OS+
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCC[NH+](CC)CC)Cc1ccc(cc1)C
InChI:   InChI=1/C23H31N3OS/c1-4-25(5-2)13-12-24-23(27)20-10-11-22-21(16-20)26(14-15-28-22)17-19-8-6-18(3)7-9-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.595 g/mol  logS: -5.3984  SlogP: 3.02822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765489  Sterimol/B1: 2.31227  Sterimol/B2: 5.78949  Sterimol/B3: 5.96411
  Sterimol/B4: 6.20982  Sterimol/L: 18.4848 
 
 Surface and Volume Properties
  Accessible surface: 720.879  Positive charged surface: 502.611  Negative charged surface: 218.268  Volume: 419.25
  Hydrophobic surface: 568.734  Hydrophilic surface: 152.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs00963657
CHEMDIV-ZINC04908232