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ENAMINE-ZINC02625717

 MMsINC code: MMs01258569
Type: Neutral
Formula: C23H23N5OS
SMILES:   s1cc(nc1)-c1nc2c(n1CC(=O)N1CCN(CC1)Cc1ccccc1)cccc2
InChI:   InChI=1/C23H23N5OS/c29-22(27-12-10-26(11-13-27)14-18-6-2-1-3-7-18)15-28-21-9-5-4-8-19(21)25-23(28)20-16-30-17-24-20/h1-9,16-17H,10-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -5.10389  SlogP: 4.037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924473  Sterimol/B1: 2.83462  Sterimol/B2: 6.18847  Sterimol/B3: 6.36566
  Sterimol/B4: 7.00897  Sterimol/L: 17.9074 
 
 Surface and Volume Properties
  Accessible surface: 695.956  Positive charged surface: 431.747  Negative charged surface: 264.208  Volume: 398.25
  Hydrophobic surface: 615.271  Hydrophilic surface: 80.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01258570
ENAMINE-ZINC02625717