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CHEMDIV-ZINC07006066

 MMsINC code: MMs01071220
Type: Neutral
Formula: C20H23N7OS
SMILES:   s1c(nnc1-n1cccc1C(=O)N1CCN(CC1)c1ncccc1)N1CCCC1
InChI:   InChI=1/C20H23N7OS/c28-18(25-14-12-24(13-15-25)17-7-1-2-8-21-17)16-6-5-11-27(16)20-23-22-19(29-20)26-9-3-4-10-26/h1-2,5-8,11H,3-4,9-10,12-15H2

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Potential Energy
Epot(MMFF94)=209.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.518 g/mol  logS: -3.68248  SlogP: 2.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310295  Sterimol/B1: 2.75251  Sterimol/B2: 3.92057  Sterimol/B3: 4.56902
  Sterimol/B4: 6.70121  Sterimol/L: 20.9953 
 
 Surface and Volume Properties
  Accessible surface: 670.57  Positive charged surface: 464.247  Negative charged surface: 206.323  Volume: 380.125
  Hydrophobic surface: 548.335  Hydrophilic surface: 122.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.