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IBS-ZINC02265830

 MMsINC code: MMs01818920
Type: Neutral
Formula: C20H27N5O
SMILES:   O=C(NC(CC)C)c1c2nc3c(nc2n(CCCCC)c1N)cccc3
InChI:   InChI=1/C20H27N5O/c1-4-6-9-12-25-18(21)16(20(26)22-13(3)5-2)17-19(25)24-15-11-8-7-10-14(15)23-17/h7-8,10-11,13H,4-6,9,12,21H2,1-3H3,(H,22,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -5.14029  SlogP: 4.1516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784219  Sterimol/B1: 2.63144  Sterimol/B2: 3.29773  Sterimol/B3: 4.71287
  Sterimol/B4: 10.948  Sterimol/L: 16.495 
 
 Surface and Volume Properties
  Accessible surface: 668.022  Positive charged surface: 456.354  Negative charged surface: 211.668  Volume: 360.5
  Hydrophobic surface: 494.642  Hydrophilic surface: 173.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.