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AURORAFEINCHEMIE-ZINC06740935

 MMsINC code: MMs00480738
Type: Neutral
Formula: C23H31N3OS
SMILES:   S1C(CN=C1N(C(C)c1ccccc1)Cc1ccc(N(CC)CC)cc1)CO
InChI:   InChI=1/C23H31N3OS/c1-4-25(5-2)21-13-11-19(12-14-21)16-26(23-24-15-22(17-27)28-23)18(3)20-9-7-6-8-10-20/h6-14,18,22,27H,4-5,15-17H2,1-3H3/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.587 g/mol  logS: -5.19087  SlogP: 4.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211395  Sterimol/B1: 3.39856  Sterimol/B2: 4.18311  Sterimol/B3: 5.53699
  Sterimol/B4: 8.77928  Sterimol/L: 14.2897 
 
 Surface and Volume Properties
  Accessible surface: 649.017  Positive charged surface: 482.771  Negative charged surface: 166.247  Volume: 409.75
  Hydrophobic surface: 505.467  Hydrophilic surface: 143.55
 
 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.