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AURORAFEINCHEMIE-ZINC06779943

 MMsINC code: MMs00481588
Type: Neutral
Formula: C23H30N2OS
SMILES:   S1C(CN=C1N(C(C)c1ccccc1)Cc1ccc(cc1)C(C)(C)C)CO
InChI:   InChI=1/C23H30N2OS/c1-17(19-8-6-5-7-9-19)25(22-24-14-21(16-26)27-22)15-18-10-12-20(13-11-18)23(2,3)4/h5-13,17,21,26H,14-16H2,1-4H3/t17-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=97.2587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.572 g/mol  logS: -6.62862  SlogP: 5.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973335  Sterimol/B1: 2.63994  Sterimol/B2: 3.04084  Sterimol/B3: 5.23973
  Sterimol/B4: 8.01797  Sterimol/L: 16.8683 
 
 Surface and Volume Properties
  Accessible surface: 649.178  Positive charged surface: 450.115  Negative charged surface: 199.062  Volume: 398
  Hydrophobic surface: 521.251  Hydrophilic surface: 127.927
 
 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.