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COMGENEX-ZINC06695848

 MMsINC code: MMs01187556
Type: Neutral
Formula: C23H32N4O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCCOC)c1nc(cc(n1)N1CCCC1)C(C)(C)C
InChI:   InChI=1/C23H32N4O2S/c1-23(2,3)19-15-20(27-12-5-6-13-27)26-22(25-19)30-16-17-7-9-18(10-8-17)21(28)24-11-14-29-4/h7-10,15H,5-6,11-14,16H2,1-4H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.601 g/mol  logS: -5.6773  SlogP: 4.3092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509584  Sterimol/B1: 3.17335  Sterimol/B2: 3.8969  Sterimol/B3: 5.58569
  Sterimol/B4: 8.85946  Sterimol/L: 20.2644 
 
 Surface and Volume Properties
  Accessible surface: 777.516  Positive charged surface: 562.866  Negative charged surface: 214.65  Volume: 432.125
  Hydrophobic surface: 601.372  Hydrophilic surface: 176.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.