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CHEMBLOCK-ZINC02503964

 MMsINC code: MMs00532589
Type: Neutral
Formula: C18H21N3OS
SMILES:   s1c2nc(cc(c2c(-n2cccc2)c1C(=O)NCCCC)C)C
InChI:   InChI=1/C18H21N3OS/c1-4-5-8-19-17(22)16-15(21-9-6-7-10-21)14-12(2)11-13(3)20-18(14)23-16/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -4.68332  SlogP: 4.23374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303754  Sterimol/B1: 3.4496  Sterimol/B2: 3.54746  Sterimol/B3: 4.64535
  Sterimol/B4: 7.48601  Sterimol/L: 17.4313 
 
 Surface and Volume Properties
  Accessible surface: 591.239  Positive charged surface: 375.802  Negative charged surface: 211.348  Volume: 323.125
  Hydrophobic surface: 501.507  Hydrophilic surface: 89.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.