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CHEMBRIDGE-ZINC00612882

 MMsINC code: MMs00633706
Type: Neutral
Formula: C17H21N5S
SMILES:   S=C(Nc1cc(C)c(cc1)C)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H21N5S/c1-13-4-5-15(12-14(13)2)20-17(23)22-10-8-21(9-11-22)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.456 g/mol  logS: -5.09881  SlogP: 2.61244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466248  Sterimol/B1: 3.62722  Sterimol/B2: 4.31279  Sterimol/B3: 4.35608
  Sterimol/B4: 4.67024  Sterimol/L: 18.3857 
 
 Surface and Volume Properties
  Accessible surface: 587.396  Positive charged surface: 416.01  Negative charged surface: 171.386  Volume: 316.625
  Hydrophobic surface: 494.765  Hydrophilic surface: 92.631
 
 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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Ions/Tautomers related molecules: no related molecules available.