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COMGENEX-ZINC06801833

 MMsINC code: MMs01211228
Type: Neutral
Formula: C20H26N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N(C)C)CC
InChI:   InChI=1/C20H26N4OS/c1-4-17-11-18(24(2)3)23-20(22-17)26-13-15-7-9-16(10-8-15)19(25)21-12-14-5-6-14/h7-11,14H,4-6,12-13H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=47.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.521 g/mol  logS: -5.20745  SlogP: 3.80347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405355  Sterimol/B1: 2.29528  Sterimol/B2: 4.14165  Sterimol/B3: 4.31019
  Sterimol/B4: 9.26976  Sterimol/L: 20.2461 
 
 Surface and Volume Properties
  Accessible surface: 705.882  Positive charged surface: 486.699  Negative charged surface: 219.183  Volume: 373.125
  Hydrophobic surface: 528.193  Hydrophilic surface: 177.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.