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PUBCHEM-ZINC06314451

 MMsINC code: MMs03670188
Type: Neutral
Formula: C23H28N4OS
SMILES:   S(CCC(NC(C(=O)N1c2c(CC1C)cccc2)C)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C23H28N4OS/c1-15-14-17-8-4-7-11-21(17)27(15)23(28)16(2)24-20(12-13-29-3)22-25-18-9-5-6-10-19(18)26-22/h4-11,15-16,20,24H,12-14H2,1-3H3,(H,25,26)/t15-,16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.29928  SlogP: 4.40847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216437  Sterimol/B1: 2.16335  Sterimol/B2: 5.3968  Sterimol/B3: 8.02934
  Sterimol/B4: 8.53513  Sterimol/L: 16.1245 
 
 Surface and Volume Properties
  Accessible surface: 696.069  Positive charged surface: 411.373  Negative charged surface: 284.696  Volume: 403.5
  Hydrophobic surface: 569.456  Hydrophilic surface: 126.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.