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COMGENEX-ZINC06734000

 MMsINC code: MMs01196797
Type: Neutral
Formula: C19H26N4O2S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1cc(ccc1)C)C(=O)NCCC
InChI:   InChI=1/C19H26N4O2S/c1-4-9-20-18(24)16-13-26-17(22-16)12-23(10-5-2)19(25)21-15-8-6-7-14(3)11-15/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,20,24)(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -3.62248  SlogP: 4.30182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423171  Sterimol/B1: 3.4007  Sterimol/B2: 3.45186  Sterimol/B3: 4.67054
  Sterimol/B4: 8.694  Sterimol/L: 16.2172 
 
 Surface and Volume Properties
  Accessible surface: 689.366  Positive charged surface: 439.233  Negative charged surface: 250.133  Volume: 371
  Hydrophobic surface: 561.802  Hydrophilic surface: 127.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.