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IBS-ZINC05245203

 MMsINC code: MMs01933742
Type: Neutral
Formula: C21H27N5O
SMILES:   O1CCN(CC1)CCNC=1n2nc(CC)c(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C21H27N5O/c1-3-18-20(17-7-5-4-6-8-17)21-23-16(2)15-19(26(21)24-18)22-9-10-25-11-13-27-14-12-25/h4-8,15,22H,3,9-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=134.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -4.16321  SlogP: 2.93867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035139  Sterimol/B1: 2.34956  Sterimol/B2: 2.7588  Sterimol/B3: 3.89112
  Sterimol/B4: 9.29314  Sterimol/L: 19.5348 
 
 Surface and Volume Properties
  Accessible surface: 676.55  Positive charged surface: 502.998  Negative charged surface: 173.552  Volume: 370.75
  Hydrophobic surface: 597.993  Hydrophilic surface: 78.557
 
 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


MMs01933743
IBS-ZINC05245203