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ENAMINE-ZINC06603013

 MMsINC code: MMs01684270
Type: Neutral
Formula: C22H29N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)N(CCCC)CCCC)C)Cc1ccccc1
InChI:   InChI=1/C22H29N3OS/c1-4-6-13-24(14-7-5-2)21(26)20-15-19-17(3)23-25(22(19)27-20)16-18-11-9-8-10-12-18/h8-12,15H,4-7,13-14,16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.56 g/mol  logS: -6.34261  SlogP: 5.76332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176061  Sterimol/B1: 3.29808  Sterimol/B2: 5.71115  Sterimol/B3: 6.82325
  Sterimol/B4: 6.86896  Sterimol/L: 17.6594 
 
 Surface and Volume Properties
  Accessible surface: 690.008  Positive charged surface: 453.371  Negative charged surface: 230.71  Volume: 391.75
  Hydrophobic surface: 593.984  Hydrophilic surface: 96.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.