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PUBCHEM-ZINC02959802

MMsINC code: MMs02967241

Type: Ionized
Formula: C19H22N5OS+
SMILES:   S=C1Nc2ncccc2C(=O)N1CC[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C19H21N5OS/c25-18-16-7-4-8-20-17(16)21-19(26)24(18)14-11-22-9-12-23(13-10-22)15-5-2-1-3-6-15/h1-8H,9-14H2,(H,20,21,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -3.86408  SlogP: 0.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291007  Sterimol/B1: 2.68329  Sterimol/B2: 4.07009  Sterimol/B3: 4.16381
  Sterimol/B4: 5.77026  Sterimol/L: 20.414 
 
 Surface and Volume Properties
  Accessible surface: 628.903  Positive charged surface: 410.767  Negative charged surface: 218.136  Volume: 352.875
  Hydrophobic surface: 452.197  Hydrophilic surface: 176.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs02967240
PUBCHEM-ZINC02959802