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ASINEX-ZINC00891129

 MMsINC code: MMs00209450
Type: Neutral
Formula: C25H28N4O3S
SMILES:   S=C(NC1CCCCC1)N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)Cc1cccnc1
InChI:   InChI=1/C25H28N4O3S/c30-24-19(11-18-12-22-23(13-21(18)28-24)32-10-9-31-22)16-29(15-17-5-4-8-26-14-17)25(33)27-20-6-2-1-3-7-20/h4-5,8,11-14,20H,1-3,6-7,9-10,15-16H2,(H,27,33)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.59 g/mol  logS: -5.81666  SlogP: 4.1641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630633  Sterimol/B1: 3.55476  Sterimol/B2: 3.6816  Sterimol/B3: 4.21671
  Sterimol/B4: 9.3949  Sterimol/L: 17.9941 
 
 Surface and Volume Properties
  Accessible surface: 721.281  Positive charged surface: 520.339  Negative charged surface: 200.942  Volume: 436.875
  Hydrophobic surface: 578.816  Hydrophilic surface: 142.465
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.