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PUBCHEM-ZINC06912106

 MMsINC code: MMs03901710
Type: Neutral
Formula: C21H27N5O2
SMILES:   O(C(=O)c1ccccc1Nc1ncnc2n(CCCN(C)C)c(C)c(c12)C)C
InChI:   InChI=1/C21H27N5O2/c1-14-15(2)26(12-8-11-25(3)4)20-18(14)19(22-13-23-20)24-17-10-7-6-9-16(17)21(27)28-5/h6-7,9-10,13H,8,11-12H2,1-5H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -4.59554  SlogP: 3.79644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366945  Sterimol/B1: 2.80877  Sterimol/B2: 3.18423  Sterimol/B3: 4.21301
  Sterimol/B4: 8.2378  Sterimol/L: 18.8012 
 
 Surface and Volume Properties
  Accessible surface: 679.893  Positive charged surface: 537.092  Negative charged surface: 137.725  Volume: 382.875
  Hydrophobic surface: 599.501  Hydrophilic surface: 80.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03901711
PUBCHEM-ZINC06912106