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PUBCHEM-ZINC00631249

 MMsINC code: MMs02716218
Type: Ionized
Formula: C20H29N4OS+
SMILES:   S(C(C)C)c1nc(nc(N2CC[NH+](CC2)CC)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H28N4OS/c1-5-23-10-12-24(13-11-23)18-14-19(26-15(2)3)22-20(21-18)16-6-8-17(25-4)9-7-16/h6-9,14-15H,5,10-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.545 g/mol  logS: -5.59908  SlogP: 2.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515455  Sterimol/B1: 2.68236  Sterimol/B2: 4.61583  Sterimol/B3: 7.45821
  Sterimol/B4: 7.72952  Sterimol/L: 16.0716 
 
 Surface and Volume Properties
  Accessible surface: 679.338  Positive charged surface: 502.411  Negative charged surface: 171.543  Volume: 386.125
  Hydrophobic surface: 517.819  Hydrophilic surface: 161.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02716217
PUBCHEM-ZINC00631249