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COMGENEX-ZINC04590818

 MMsINC code: MMs01150576
Type: Neutral
Formula: C20H25N5O2S
SMILES:   s1nc(nc1N1CCCC1C(=O)N1CCN(CC1)C(=O)C)Cc1ccccc1
InChI:   InChI=1/C20H25N5O2S/c1-15(26)23-10-12-24(13-11-23)19(27)17-8-5-9-25(17)20-21-18(22-28-20)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=157.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -3.72699  SlogP: 1.78837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760278  Sterimol/B1: 2.35981  Sterimol/B2: 2.5032  Sterimol/B3: 5.29908
  Sterimol/B4: 7.76975  Sterimol/L: 18.663 
 
 Surface and Volume Properties
  Accessible surface: 658.184  Positive charged surface: 465.77  Negative charged surface: 192.414  Volume: 376.5
  Hydrophobic surface: 556.231  Hydrophilic surface: 101.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.