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CHEMBRIDGE-ZINC02852517

 MMsINC code: MMs00727101
Type: Tautomer
Formula: C20H26N4S
SMILES:   S=C(Nc1ccc(cc1)C(CC)C)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H26N4S/c1-3-16(2)17-7-9-18(10-8-17)22-20(25)24-14-12-23(13-15-24)19-6-4-5-11-21-19/h4-11,16H,3,12-15H2,1-2H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.522 g/mol  logS: -5.71907  SlogP: 4.1141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445913  Sterimol/B1: 3.42967  Sterimol/B2: 4.02865  Sterimol/B3: 4.02874
  Sterimol/B4: 4.4626  Sterimol/L: 20.5611 
 
 Surface and Volume Properties
  Accessible surface: 646.793  Positive charged surface: 448.791  Negative charged surface: 198.002  Volume: 360.5
  Hydrophobic surface: 525.454  Hydrophilic surface: 121.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00727100
CHEMBRIDGE-ZINC02852517