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PUBCHEM-ZINC05446391

 MMsINC code: MMs03272295
Type: Neutral
Formula: C22H29N7O2
SMILES:   O1CCCC1Cn1nnnc1C(N1CCN(CC1)C)C1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C22H29N7O2/c1-15-5-6-16-13-18(22(30)23-19(16)12-15)20(28-9-7-27(2)8-10-28)21-24-25-26-29(21)14-17-4-3-11-31-17/h5-6,12-13,17,20H,3-4,7-11,14H2,1-2H3,(H,23,30)/t17-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=104.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.521 g/mol  logS: -2.78265  SlogP: 1.84662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125886  Sterimol/B1: 3.35307  Sterimol/B2: 5.00961  Sterimol/B3: 5.68811
  Sterimol/B4: 8.50923  Sterimol/L: 17.0313 
 
 Surface and Volume Properties
  Accessible surface: 696.722  Positive charged surface: 503.735  Negative charged surface: 160.958  Volume: 409
  Hydrophobic surface: 610.736  Hydrophilic surface: 85.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs03272296
PUBCHEM-ZINC05446391