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ASINEX-ZINC04966387

 MMsINC code: MMs00415143
Type: Neutral
Formula: C22H25N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)Nc1c(cccc1C)C)cccc2
InChI:   InChI=1/C22H25N3OS/c1-15-6-5-7-16(2)21(15)24-20(26)14-25-12-10-17(11-13-25)22-23-18-8-3-4-9-19(18)27-22/h3-9,17H,10-14H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -4.57904  SlogP: 4.73124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575879  Sterimol/B1: 2.24183  Sterimol/B2: 3.11799  Sterimol/B3: 5.7927
  Sterimol/B4: 6.48363  Sterimol/L: 19.9271 
 
 Surface and Volume Properties
  Accessible surface: 656.561  Positive charged surface: 419.452  Negative charged surface: 237.109  Volume: 376
  Hydrophobic surface: 605.079  Hydrophilic surface: 51.482
 
 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


MMs00415144
ASINEX-ZINC04966387