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ASINEX-ZINC04161998

 MMsINC code: MMs00313085
Type: Neutral
Formula: C22H35N5O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCN(C)C)NCCCN(C)C
InChI:   InChI=1/C22H35N5O2S/c1-25(2)11-6-10-23-22(30)27(13-7-12-26(3)4)16-18-14-17-8-9-19(29-5)15-20(17)24-21(18)28/h8-9,14-15H,6-7,10-13,16H2,1-5H3,(H,23,30)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.621 g/mol  logS: -3.83586  SlogP: 2.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158675  Sterimol/B1: 4.29125  Sterimol/B2: 4.54893  Sterimol/B3: 5.70763
  Sterimol/B4: 7.83277  Sterimol/L: 18.7974 
 
 Surface and Volume Properties
  Accessible surface: 756.213  Positive charged surface: 620.876  Negative charged surface: 135.337  Volume: 437.375
  Hydrophobic surface: 637.417  Hydrophilic surface: 118.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00313086
ASINEX-ZINC04161998