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PUBCHEM-ZINC05395292

 MMsINC code: MMs03257357
Type: Neutral
Formula: C22H30N6O2
SMILES:   O=C(NCC1CC(CCC1)CNC(=O)NCc1ncccc1)NCc1ncccc1
InChI:   InChI=1/C22H30N6O2/c29-21(27-15-19-8-1-3-10-23-19)25-13-17-6-5-7-18(12-17)14-26-22(30)28-16-20-9-2-4-11-24-20/h1-4,8-11,17-18H,5-7,12-16H2,(H2,25,27,29)(H2,26,28,30)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -2.36551  SlogP: 3.1144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452349  Sterimol/B1: 2.96812  Sterimol/B2: 4.1522  Sterimol/B3: 5.03087
  Sterimol/B4: 6.73072  Sterimol/L: 23.1683 
 
 Surface and Volume Properties
  Accessible surface: 768.892  Positive charged surface: 555.132  Negative charged surface: 213.76  Volume: 408.25
  Hydrophobic surface: 605.979  Hydrophilic surface: 162.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.