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IBS-ZINC05024709

 MMsINC code: MMs01912755
Type: Tautomer
Formula: C17H28N4S
SMILES:   S=C1NCN(CN1c1ccc(cc1)CC)CCN(CC)CC
InChI:   InChI=1/C17H28N4S/c1-4-15-7-9-16(10-8-15)21-14-20(13-18-17(21)22)12-11-19(5-2)6-3/h7-10H,4-6,11-14H2,1-3H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.505 g/mol  logS: -3.77496  SlogP: 2.50227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834536  Sterimol/B1: 4.10988  Sterimol/B2: 4.15786  Sterimol/B3: 4.21641
  Sterimol/B4: 5.42167  Sterimol/L: 18.2817 
 
 Surface and Volume Properties
  Accessible surface: 617.747  Positive charged surface: 431.746  Negative charged surface: 186.001  Volume: 336.5
  Hydrophobic surface: 444.402  Hydrophilic surface: 173.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01912754
IBS-ZINC05024709