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ENAMINE-ZINC03277857

 MMsINC code: MMs01346231
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CCN(CC1)c1ccccc1O)C
InChI:   InChI=1/C21H24N4OS/c1-14-22-20(19-15-6-2-5-9-18(15)27-21(19)23-14)25-12-10-24(11-13-25)16-7-3-4-8-17(16)26/h3-4,7-8,26H,2,5-6,9-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.38108  SlogP: 3.91066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612401  Sterimol/B1: 1.969  Sterimol/B2: 3.58127  Sterimol/B3: 3.60568
  Sterimol/B4: 10.8758  Sterimol/L: 16.1107 
 
 Surface and Volume Properties
  Accessible surface: 629.006  Positive charged surface: 432.504  Negative charged surface: 192.609  Volume: 364.5
  Hydrophobic surface: 528.974  Hydrophilic surface: 100.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.