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COMGENEX-ZINC06802061

 MMsINC code: MMs01211483
Type: Neutral
Formula: C22H33N5OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N(CCC)C)CC
InChI:   InChI=1/C22H33N5OS/c1-6-13-27(5)20-15-19(7-2)24-22(25-20)29-16-17-8-10-18(11-9-17)21(28)23-12-14-26(3)4/h8-11,15H,6-7,12-14,16H2,1-5H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.606 g/mol  logS: -5.00561  SlogP: 3.73527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383808  Sterimol/B1: 2.93372  Sterimol/B2: 4.36089  Sterimol/B3: 5.98234
  Sterimol/B4: 6.77063  Sterimol/L: 24.3454 
 
 Surface and Volume Properties
  Accessible surface: 792.091  Positive charged surface: 597.021  Negative charged surface: 195.071  Volume: 428.875
  Hydrophobic surface: 629.785  Hydrophilic surface: 162.306
 
 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


MMs01211484
COMGENEX-ZINC06802061