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NCID-ZINC01657622

MMsINC code: MMs02295698

Type: Neutral
Formula: C19H28N2S+2
SMILES:   s1c2c(cc1C1([NH+]3CCCCC3)CCC([NH3+])CC1)cccc2
InChI:   InChI=1/C19H26N2S/c20-16-8-10-19(11-9-16,21-12-4-1-5-13-21)18-14-15-6-2-3-7-17(15)22-18/h2-3,6-7,14,16H,1,4-5,8-13,20H2/p+2/t16-,19+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.513 g/mol  logS: -4.26233  SlogP: 2.6614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194892  Sterimol/B1: 3.18243  Sterimol/B2: 3.9634  Sterimol/B3: 4.7177
  Sterimol/B4: 7.03356  Sterimol/L: 14.7802 
 
 Surface and Volume Properties
  Accessible surface: 555.777  Positive charged surface: 409.993  Negative charged surface: 141.138  Volume: 330.875
  Hydrophobic surface: 479.518  Hydrophilic surface: 76.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02295699
NCID-ZINC01657622