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ENAMINE-ZINC05721682

 MMsINC code: MMs01637086
Type: Neutral
Formula: C23H26N4OS
SMILES:   s1c(C)c(C)c(CN2CCN(CC2)c2ncccc2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C23H26N4OS/c1-17-18(2)29-23(25-22(28)19-8-4-3-5-9-19)20(17)16-26-12-14-27(15-13-26)21-10-6-7-11-24-21/h3-11H,12-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -4.5889  SlogP: 4.60084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102399  Sterimol/B1: 3.32295  Sterimol/B2: 3.53223  Sterimol/B3: 4.59757
  Sterimol/B4: 10.2262  Sterimol/L: 17.2781 
 
 Surface and Volume Properties
  Accessible surface: 687.169  Positive charged surface: 441.302  Negative charged surface: 245.867  Volume: 398
  Hydrophobic surface: 627.515  Hydrophilic surface: 59.654
 
 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


MMs01637087
ENAMINE-ZINC05721682