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COMGENEX-ZINC06683261

 MMsINC code: MMs01181422
Type: Neutral
Formula: C22H26N4OS
SMILES:   s1ccnc1CN(C(=O)C1CCc2c(C1)cccc2)Cc1c(n(nc1C)C)C
InChI:   InChI=1/C22H26N4OS/c1-15-20(16(2)25(3)24-15)13-26(14-21-23-10-11-28-21)22(27)19-9-8-17-6-4-5-7-18(17)12-19/h4-7,10-11,19H,8-9,12-14H2,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=88.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -3.13614  SlogP: 4.71928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250548  Sterimol/B1: 2.16074  Sterimol/B2: 2.7354  Sterimol/B3: 7.48323
  Sterimol/B4: 9.37881  Sterimol/L: 15.5273 
 
 Surface and Volume Properties
  Accessible surface: 645.491  Positive charged surface: 425.87  Negative charged surface: 219.622  Volume: 386.125
  Hydrophobic surface: 592.935  Hydrophilic surface: 52.556
 
 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.