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ENAMINE-ZINC07001840

 MMsINC code: MMs01718183
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CCCCC1CO)-c1cccnc1
InChI:   InChI=1/C21H24N4OS/c26-13-15-7-3-4-11-25(15)20-18-16-8-1-2-9-17(16)27-21(18)24-19(23-20)14-6-5-10-22-12-14/h5-6,10,12,15,26H,1-4,7-9,11,13H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.85928  SlogP: 3.98324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134697  Sterimol/B1: 3.96313  Sterimol/B2: 4.10249  Sterimol/B3: 4.57741
  Sterimol/B4: 8.24681  Sterimol/L: 16.0095 
 
 Surface and Volume Properties
  Accessible surface: 604.41  Positive charged surface: 442.597  Negative charged surface: 154.144  Volume: 363.25
  Hydrophobic surface: 528.172  Hydrophilic surface: 76.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.