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ASINEX-ZINC04162024

 MMsINC code: MMs00313137
Type: Neutral
Formula: C23H36N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCN(CC)CC)NCCCC
InChI:   InChI=1/C23H36N4O2S/c1-5-8-12-24-23(30)27(14-9-13-26(6-2)7-3)17-19-15-18-10-11-20(29-4)16-21(18)25-22(19)28/h10-11,15-16H,5-9,12-14,17H2,1-4H3,(H,24,30)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.633 g/mol  logS: -5.43482  SlogP: 3.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132241  Sterimol/B1: 3.29497  Sterimol/B2: 3.98345  Sterimol/B3: 5.87697
  Sterimol/B4: 11.3971  Sterimol/L: 17.1254 
 
 Surface and Volume Properties
  Accessible surface: 736.835  Positive charged surface: 536.004  Negative charged surface: 200.83  Volume: 443.125
  Hydrophobic surface: 561.037  Hydrophilic surface: 175.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00313138
ASINEX-ZINC04162024