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ASINEX-ZINC04162019

 MMsINC code: MMs00313127
Type: Neutral
Formula: C24H38N4OS
SMILES:   S=C(N(Cc1cc2cc(ccc2nc1O)CC)CCCN(CC)CC)NCC(C)C
InChI:   InChI=1/C24H38N4OS/c1-6-19-10-11-22-20(14-19)15-21(23(29)26-22)17-28(24(30)25-16-18(4)5)13-9-12-27(7-2)8-3/h10-11,14-15,18H,6-9,12-13,16-17H2,1-5H3,(H,25,30)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.661 g/mol  logS: -5.73164  SlogP: 4.83357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129587  Sterimol/B1: 2.03824  Sterimol/B2: 2.6255  Sterimol/B3: 7.68182
  Sterimol/B4: 12.4755  Sterimol/L: 17.2715 
 
 Surface and Volume Properties
  Accessible surface: 787.195  Positive charged surface: 541.362  Negative charged surface: 242.969  Volume: 452
  Hydrophobic surface: 553.593  Hydrophilic surface: 233.602
 
 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: 0
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Ions/Tautomers related molecules


MMs00313128
ASINEX-ZINC04162019