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NCID-ZINC01697227

 MMsINC code: MMs02327841
Type: Ionized
Formula: C27H37N4OS+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CCN(CC1)CCC(=O)N1CCCCC1)cccc2
InChI:   InChI=1/C27H36N4OS/c32-27(30-15-6-1-7-16-30)13-18-29-21-19-28(20-22-29)14-8-17-31-23-9-2-4-11-25(23)33-26-12-5-3-10-24(26)31/h2-5,9-12H,1,6-8,13-22H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.686 g/mol  logS: -4.56485  SlogP: 3.2825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646852  Sterimol/B1: 2.52741  Sterimol/B2: 3.04785  Sterimol/B3: 6.18051
  Sterimol/B4: 9.8636  Sterimol/L: 20.9955 
 
 Surface and Volume Properties
  Accessible surface: 809.964  Positive charged surface: 597.322  Negative charged surface: 212.642  Volume: 477.75
  Hydrophobic surface: 711.748  Hydrophilic surface: 98.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs02327840
NCID-ZINC01697227