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COMGENEX-ZINC06775249

 MMsINC code: MMs01207379
Type: Neutral
Formula: C22H28N4OS
SMILES:   s1cccc1-c1nc(N(CCC(=O)NC(CC)C)CCC)c2c(n1)cccc2
InChI:   InChI=1/C22H28N4OS/c1-4-13-26(14-12-20(27)23-16(3)5-2)22-17-9-6-7-10-18(17)24-21(25-22)19-11-8-15-28-19/h6-11,15-16H,4-5,12-14H2,1-3H3,(H,23,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.9432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.559 g/mol  logS: -6.12096  SlogP: 4.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193688  Sterimol/B1: 1.98928  Sterimol/B2: 5.57284  Sterimol/B3: 7.82916
  Sterimol/B4: 8.33478  Sterimol/L: 17.0563 
 
 Surface and Volume Properties
  Accessible surface: 718.661  Positive charged surface: 445.957  Negative charged surface: 270.822  Volume: 398.125
  Hydrophobic surface: 593.636  Hydrophilic surface: 125.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.