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ASINEX-ZINC04161997

 MMsINC code: MMs00313083
Type: Neutral
Formula: C21H32N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCN(C)C)NCCCOC
InChI:   InChI=1/C21H32N4O3S/c1-24(2)10-6-11-25(21(29)22-9-5-12-27-3)15-17-13-16-7-8-18(28-4)14-19(16)23-20(17)26/h7-8,13-14H,5-6,9-12,15H2,1-4H3,(H,22,29)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.578 g/mol  logS: -4.08061  SlogP: 2.1954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614656  Sterimol/B1: 3.75526  Sterimol/B2: 4.20422  Sterimol/B3: 4.23999
  Sterimol/B4: 10.9176  Sterimol/L: 18.5431 
 
 Surface and Volume Properties
  Accessible surface: 745.218  Positive charged surface: 595.41  Negative charged surface: 149.809  Volume: 416.25
  Hydrophobic surface: 612.79  Hydrophilic surface: 132.428
 
 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


MMs00313084
ASINEX-ZINC04161997