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ASINEX-ZINC04133248

 MMsINC code: MMs00309018
Type: Neutral
Formula: C20H30N4O3S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCCO)NCCCN(C)C
InChI:   InChI=1/C20H30N4O3S/c1-23(2)9-4-8-21-20(28)24(10-5-11-25)14-16-12-15-13-17(27-3)6-7-18(15)22-19(16)26/h6-7,12-13,25H,4-5,8-11,14H2,1-3H3,(H,21,28)(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -3.73543  SlogP: 1.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979168  Sterimol/B1: 4.37509  Sterimol/B2: 5.68232  Sterimol/B3: 5.92419
  Sterimol/B4: 6.53372  Sterimol/L: 18.3403 
 
 Surface and Volume Properties
  Accessible surface: 702.336  Positive charged surface: 546.535  Negative charged surface: 155.801  Volume: 398.75
  Hydrophobic surface: 531.226  Hydrophilic surface: 171.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00309019
ASINEX-ZINC04133248