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ENAMINE-ZINC03456085

 MMsINC code: MMs01454033
Type: Neutral
Formula: C19H24N4OS
SMILES:   s1c2ncnc(NCC(N(C)C)c3ccccc3OC)c2c(C)c1C
InChI:   InChI=1/C19H24N4OS/c1-12-13(2)25-19-17(12)18(21-11-22-19)20-10-15(23(3)4)14-8-6-7-9-16(14)24-5/h6-9,11,15H,10H2,1-5H3,(H,20,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -4.85042  SlogP: 4.12704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182392  Sterimol/B1: 2.3799  Sterimol/B2: 4.69416  Sterimol/B3: 5.48447
  Sterimol/B4: 7.24275  Sterimol/L: 16.6506 
 
 Surface and Volume Properties
  Accessible surface: 601.545  Positive charged surface: 418.178  Negative charged surface: 178.206  Volume: 347.75
  Hydrophobic surface: 524.175  Hydrophilic surface: 77.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01454034
ENAMINE-ZINC03456085