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AURORAFEINCHEMIE-ZINC06779929

 MMsINC code: MMs00481573
Type: Neutral
Formula: C22H28N2OS
SMILES:   S1C(CN=C1N(C(C)c1ccccc1)Cc1ccc(cc1)C(C)C)CO
InChI:   InChI=1/C22H28N2OS/c1-16(2)19-11-9-18(10-12-19)14-24(22-23-13-21(15-25)26-22)17(3)20-7-5-4-6-8-20/h4-12,16-17,21,25H,13-15H2,1-3H3/t17-,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.545 g/mol  logS: -6.1134  SlogP: 5.1988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224224  Sterimol/B1: 4.53832  Sterimol/B2: 4.70385  Sterimol/B3: 5.13604
  Sterimol/B4: 7.31962  Sterimol/L: 15.3961 
 
 Surface and Volume Properties
  Accessible surface: 625.599  Positive charged surface: 430.531  Negative charged surface: 195.067  Volume: 381.375
  Hydrophobic surface: 491.242  Hydrophilic surface: 134.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.