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ASINEX-ZINC02075079

 MMsINC code: MMs00263413
Type: Neutral
Formula: C24H21NS
SMILES:   s1c2CCCCc2c2c1nc(cc2-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C24H21NS/c1-16-11-13-17(14-12-16)20-15-21(18-7-3-2-4-8-18)25-24-23(20)19-9-5-6-10-22(19)26-24/h2-4,7-8,11-15H,5-6,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.505 g/mol  logS: -8.77596  SlogP: 6.81746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416237  Sterimol/B1: 2.39021  Sterimol/B2: 3.23659  Sterimol/B3: 3.33213
  Sterimol/B4: 10.6095  Sterimol/L: 15.5784 
 
 Surface and Volume Properties
  Accessible surface: 613.735  Positive charged surface: 355.871  Negative charged surface: 245.018  Volume: 355.25
  Hydrophobic surface: 589.589  Hydrophilic surface: 24.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.