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CHEMBRIDGE-ZINC02836194

 MMsINC code: MMs00722822
Type: Tautomer
Formula: C20H26N4S
SMILES:   S=C(Nc1ccc(cc1)CCCC)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H26N4S/c1-2-3-6-17-8-10-18(11-9-17)22-20(25)24-15-13-23(14-16-24)19-7-4-5-12-21-19/h4-5,7-12H,2-3,6,13-16H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.522 g/mol  logS: -5.71907  SlogP: 3.94317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321354  Sterimol/B1: 2.99748  Sterimol/B2: 3.093  Sterimol/B3: 4.33206
  Sterimol/B4: 5.65936  Sterimol/L: 22.1623 
 
 Surface and Volume Properties
  Accessible surface: 652.099  Positive charged surface: 462.127  Negative charged surface: 189.973  Volume: 363
  Hydrophobic surface: 549.427  Hydrophilic surface: 102.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00722821
CHEMBRIDGE-ZINC02836194