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COMGENEX-ZINC04977789

 MMsINC code: MMs01172212
Type: Neutral
Formula: C22H29N5OS
SMILES:   s1cc(nc1-n1ncc(C(=O)NCCCCCCN)c1CC)-c1ccc(cc1)C
InChI:   InChI=1/C22H29N5OS/c1-3-20-18(21(28)24-13-7-5-4-6-12-23)14-25-27(20)22-26-19(15-29-22)17-10-8-16(2)9-11-17/h8-11,14-15H,3-7,12-13,23H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=84.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.574 g/mol  logS: -5.03899  SlogP: 4.11549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00819834  Sterimol/B1: 2.03483  Sterimol/B2: 2.56813  Sterimol/B3: 3.59752
  Sterimol/B4: 8.63465  Sterimol/L: 25.7832 
 
 Surface and Volume Properties
  Accessible surface: 756.073  Positive charged surface: 521.11  Negative charged surface: 234.963  Volume: 409.75
  Hydrophobic surface: 598.875  Hydrophilic surface: 157.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01172213
COMGENEX-ZINC04977789