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COMGENEX-ZINC05096055

 MMsINC code: MMs01174178
Type: Neutral
Formula: C22H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)C1CCCCC1
InChI:   InChI=1/C22H29N3O2S/c1-2-3-7-17-10-12-18(13-11-17)21(27)25(19-8-5-4-6-9-19)16-20(26)24-22-23-14-15-28-22/h10-15,19H,2-9,16H2,1H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=286.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -6.38354  SlogP: 4.89927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123032  Sterimol/B1: 4.4194  Sterimol/B2: 4.81779  Sterimol/B3: 5.10155
  Sterimol/B4: 7.15542  Sterimol/L: 18.9815 
 
 Surface and Volume Properties
  Accessible surface: 681.45  Positive charged surface: 459.869  Negative charged surface: 221.58  Volume: 389.375
  Hydrophobic surface: 562.716  Hydrophilic surface: 118.734
 
 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.