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ASINEX-ZINC04413544

 MMsINC code: MMs00334308
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1cccc1COc1ccc(cc1)CNCc1cccnc1
InChI:   InChI=1/C18H18N2OS/c1-3-16(12-19-9-1)13-20-11-15-5-7-17(8-6-15)21-14-18-4-2-10-22-18/h1-10,12,20H,11,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -3.26009  SlogP: 4.8111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052183  Sterimol/B1: 2.46945  Sterimol/B2: 3.06608  Sterimol/B3: 4.33005
  Sterimol/B4: 6.19383  Sterimol/L: 19.0612 
 
 Surface and Volume Properties
  Accessible surface: 599.738  Positive charged surface: 368.228  Negative charged surface: 231.51  Volume: 306.875
  Hydrophobic surface: 548.28  Hydrophilic surface: 51.458
 
 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


MMs00334309
ASINEX-ZINC04413544