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COMGENEX-ZINC06802010

 MMsINC code: MMs01211439
Type: Neutral
Formula: C22H32N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC(C)C)c1nc(cc(n1)N(CCC)C)CC
InChI:   InChI=1/C22H32N4OS/c1-6-12-26(5)20-13-19(7-2)24-22(25-20)28-15-17-8-10-18(11-9-17)21(27)23-14-16(3)4/h8-11,13,16H,6-7,12,14-15H2,1-5H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=36.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.591 g/mol  logS: -5.83847  SlogP: 4.82967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417903  Sterimol/B1: 2.97478  Sterimol/B2: 4.60418  Sterimol/B3: 6.01946
  Sterimol/B4: 6.685  Sterimol/L: 23.1824 
 
 Surface and Volume Properties
  Accessible surface: 766.769  Positive charged surface: 535.805  Negative charged surface: 230.963  Volume: 417.625
  Hydrophobic surface: 571.091  Hydrophilic surface: 195.678
 
 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.