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IBS-ZINC02229446

 MMsINC code: MMs01809778
Type: Neutral
Formula: C21H28N4O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N(CC)CC)c3oc1nc2CCC
InChI:   InChI=1/C21H28N4O2/c1-6-9-15-14-11-26-21(4,5)10-13(14)16-17-18(27-20(16)24-15)19(23-12-22-17)25(7-2)8-3/h12H,6-11H2,1-5H3

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Potential Energy
Epot(MMFF94)=127.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -5.93287  SlogP: 4.68734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062239  Sterimol/B1: 2.37482  Sterimol/B2: 3.09301  Sterimol/B3: 4.14685
  Sterimol/B4: 10.0801  Sterimol/L: 15.443 
 
 Surface and Volume Properties
  Accessible surface: 639.576  Positive charged surface: 481.996  Negative charged surface: 152.723  Volume: 367.25
  Hydrophobic surface: 426.581  Hydrophilic surface: 212.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.