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AURORAFEINCHEMIE-ZINC06779883

 MMsINC code: MMs00481526
Type: Neutral
Formula: C20H24N2OS
SMILES:   S1C(CN=C1N(C(C)c1ccccc1)Cc1ccccc1C)CO
InChI:   InChI=1/C20H24N2OS/c1-15-8-6-7-11-18(15)13-22(20-21-12-19(14-23)24-20)16(2)17-9-4-3-5-10-17/h3-11,16,19,23H,12-14H2,1-2H3/t16-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=116.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -5.08296  SlogP: 4.38382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18513  Sterimol/B1: 2.47366  Sterimol/B2: 3.58202  Sterimol/B3: 5.26332
  Sterimol/B4: 9.63734  Sterimol/L: 13.1358 
 
 Surface and Volume Properties
  Accessible surface: 570.607  Positive charged surface: 386.038  Negative charged surface: 184.568  Volume: 342.5
  Hydrophobic surface: 495.995  Hydrophilic surface: 74.612
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.