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COMGENEX-ZINC04779580

 MMsINC code: MMs01159360
Type: Neutral
Formula: C19H26N4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)NC(C(C)C)C)Cc1ccccc1
InChI:   InChI=1/C19H26N4OS/c1-13(2)14(3)20-18(24)16-10-7-11-23(16)19-21-17(22-25-19)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3,(H,20,24)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -4.66816  SlogP: 3.25837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286315  Sterimol/B1: 3.09745  Sterimol/B2: 3.71839  Sterimol/B3: 6.52726
  Sterimol/B4: 8.81166  Sterimol/L: 12.9014 
 
 Surface and Volume Properties
  Accessible surface: 585.567  Positive charged surface: 430.581  Negative charged surface: 154.987  Volume: 356.25
  Hydrophobic surface: 481.194  Hydrophilic surface: 104.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.