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ENAMINE-ZINC06589413

 MMsINC code: MMs01680481
Type: Neutral
Formula: C20H22N6OS
SMILES:   s1cc(nc1C)-c1cc(NC(=O)CN2CCN(CC2)c2ncccn2)ccc1
InChI:   InChI=1/C20H22N6OS/c1-15-23-18(14-28-15)16-4-2-5-17(12-16)24-19(27)13-25-8-10-26(11-9-25)20-21-6-3-7-22-20/h2-7,12,14H,8-11,13H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.503 g/mol  logS: -4.11715  SlogP: 2.66922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694601  Sterimol/B1: 2.42433  Sterimol/B2: 2.95249  Sterimol/B3: 5.46734
  Sterimol/B4: 9.89783  Sterimol/L: 17.6697 
 
 Surface and Volume Properties
  Accessible surface: 683.92  Positive charged surface: 481.755  Negative charged surface: 202.165  Volume: 371.125
  Hydrophobic surface: 608.138  Hydrophilic surface: 75.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01680482
ENAMINE-ZINC06589413