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PUBCHEM-ZINC06934392

 MMsINC code: MMs03907477
Type: Ionized
Formula: C19H26N3OS+
SMILES:   s1cc(nc1C1CC[NH2+]CC1)C(=O)Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C19H25N3OS/c1-3-13(2)14-4-6-16(7-5-14)21-18(23)17-12-24-19(22-17)15-8-10-20-11-9-15/h4-7,12-13,15,20H,3,8-11H2,1-2H3,(H,21,23)/p+1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.503 g/mol  logS: -4.43334  SlogP: 3.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399775  Sterimol/B1: 2.61022  Sterimol/B2: 2.75815  Sterimol/B3: 5.0027
  Sterimol/B4: 6.85681  Sterimol/L: 19.3079 
 
 Surface and Volume Properties
  Accessible surface: 645.427  Positive charged surface: 455.363  Negative charged surface: 190.064  Volume: 349.625
  Hydrophobic surface: 500.686  Hydrophilic surface: 144.741
 
 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:


MMs03907476
PUBCHEM-ZINC06934392