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CHEMDIV-ZINC04913672

 MMsINC code: MMs00965657
Type: Neutral
Formula: C24H30N4OS
SMILES:   S(Cc1cc(ccc1)C)c1nc2c(n1C(CC)C(=O)NC1CCCCC1)cncc2
InChI:   InChI=1/C24H30N4OS/c1-3-21(23(29)26-19-10-5-4-6-11-19)28-22-15-25-13-12-20(22)27-24(28)30-16-18-9-7-8-17(2)14-18/h7-9,12-15,19,21H,3-6,10-11,16H2,1-2H3,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.597 g/mol  logS: -6.4781  SlogP: 5.79392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215914  Sterimol/B1: 2.48064  Sterimol/B2: 5.44183  Sterimol/B3: 6.97498
  Sterimol/B4: 9.95732  Sterimol/L: 14.6223 
 
 Surface and Volume Properties
  Accessible surface: 737.684  Positive charged surface: 521.292  Negative charged surface: 216.392  Volume: 422.625
  Hydrophobic surface: 645.787  Hydrophilic surface: 91.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.