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IBS-ZINC02221705

 MMsINC code: MMs01807312
Type: Neutral
Formula: C19H24N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCO)c3oc1nc2CCC
InChI:   InChI=1/C19H24N4O3/c1-4-5-13-12-9-25-19(2,3)8-11(12)14-15-16(26-18(14)23-13)17(20-6-7-24)22-10-21-15/h10,24H,4-9H2,1-3H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=83.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -4.94496  SlogP: 3.24534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431782  Sterimol/B1: 2.32049  Sterimol/B2: 3.20421  Sterimol/B3: 3.29946
  Sterimol/B4: 10.1292  Sterimol/L: 16.266 
 
 Surface and Volume Properties
  Accessible surface: 622.622  Positive charged surface: 480.619  Negative charged surface: 136.832  Volume: 340.5
  Hydrophobic surface: 373.581  Hydrophilic surface: 249.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.