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ASINEX-ZINC04887989

 MMsINC code: MMs00394725
Type: Tautomer
Formula: C18H27N3S
SMILES:   S=C(NC1CC2N(C(C1)CCC2)Cc1ccc(cc1)C)NC
InChI:   InChI=1/C18H27N3S/c1-13-6-8-14(9-7-13)12-21-16-4-3-5-17(21)11-15(10-16)20-18(22)19-2/h6-9,15-17H,3-5,10-12H2,1-2H3,(H2,19,20,22)/t15-,16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.501 g/mol  logS: -4.26721  SlogP: 3.24082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101955  Sterimol/B1: 2.98834  Sterimol/B2: 3.67561  Sterimol/B3: 4.44038
  Sterimol/B4: 6.57129  Sterimol/L: 16.9627 
 
 Surface and Volume Properties
  Accessible surface: 574.046  Positive charged surface: 412.488  Negative charged surface: 161.558  Volume: 324.625
  Hydrophobic surface: 479.682  Hydrophilic surface: 94.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00394724
ASINEX-ZINC04887989