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COMGENEX-ZINC04710698

 MMsINC code: MMs01154037
Type: Neutral
Formula: C21H28N4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)C1CCCCC1)C)Cc1ccccc1
InChI:   InChI=1/C21H28N4OS/c1-16-15-24(12-13-25(16)20(26)18-10-6-3-7-11-18)21-22-19(23-27-21)14-17-8-4-2-5-9-17/h2,4-5,8-9,16,18H,3,6-7,10-15H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=149.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.548 g/mol  logS: -5.2824  SlogP: 3.74627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623866  Sterimol/B1: 2.32421  Sterimol/B2: 4.04819  Sterimol/B3: 4.6494
  Sterimol/B4: 7.74697  Sterimol/L: 19.3159 
 
 Surface and Volume Properties
  Accessible surface: 661.167  Positive charged surface: 495.851  Negative charged surface: 165.316  Volume: 379.25
  Hydrophobic surface: 588.099  Hydrophilic surface: 73.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.