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PUBCHEM-ZINC01360794

 MMsINC code: MMs02799531
Type: Neutral
Formula: C24H25N5S
SMILES:   S=C(Nc1ccccc1)N(Cc1cccnc1)CCc1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C24H25N5S/c1-17-13-21-22(14-18(17)2)28-23(27-21)10-12-29(16-19-7-6-11-25-15-19)24(30)26-20-8-4-3-5-9-20/h3-9,11,13-15H,10,12,16H2,1-2H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.565 g/mol  logS: -6.31427  SlogP: 5.28281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075816  Sterimol/B1: 3.25295  Sterimol/B2: 4.80672  Sterimol/B3: 5.92907
  Sterimol/B4: 6.50845  Sterimol/L: 18.6582 
 
 Surface and Volume Properties
  Accessible surface: 714.774  Positive charged surface: 447.903  Negative charged surface: 266.871  Volume: 410.5
  Hydrophobic surface: 604.544  Hydrophilic surface: 110.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.