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ASINEX-ZINC00883146

 MMsINC code: MMs00206895
Type: Neutral
Formula: C22H31N3O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCCC1)NCC(C)C
InChI:   InChI=1/C22H31N3O2S/c1-15(2)13-23-22(28)25(18-7-5-4-6-8-18)14-17-11-16-9-10-19(27-3)12-20(16)24-21(17)26/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,23,28)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -5.83843  SlogP: 4.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116411  Sterimol/B1: 2.2669  Sterimol/B2: 2.32089  Sterimol/B3: 6.27304
  Sterimol/B4: 8.16953  Sterimol/L: 17.8478 
 
 Surface and Volume Properties
  Accessible surface: 661.292  Positive charged surface: 466.04  Negative charged surface: 195.252  Volume: 400.75
  Hydrophobic surface: 514.175  Hydrophilic surface: 147.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.