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IBS-ZINC02256756

 MMsINC code: MMs01816577
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(OCC(C)C)=O)c1N)cccc3
InChI:   InChI=1/C20H24N4O3/c1-12(2)11-27-20(25)16-17-19(23-15-8-4-3-7-14(15)22-17)24(18(16)21)10-13-6-5-9-26-13/h3-4,7-8,12-13H,5-6,9-11,21H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -4.38605  SlogP: 3.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110747  Sterimol/B1: 2.39125  Sterimol/B2: 5.85717  Sterimol/B3: 5.91313
  Sterimol/B4: 8.35655  Sterimol/L: 15.1443 
 
 Surface and Volume Properties
  Accessible surface: 662.312  Positive charged surface: 462.173  Negative charged surface: 200.139  Volume: 356
  Hydrophobic surface: 508.217  Hydrophilic surface: 154.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.