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IBS-ZINC02205881

 MMsINC code: MMs01802417
Type: Neutral
Formula: C20H27N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCN)c3oc1nc2CC(C)C
InChI:   InChI=1/C20H27N5O2/c1-11(2)7-14-13-9-26-20(3,4)8-12(13)15-16-17(27-19(15)25-14)18(22-6-5-21)24-10-23-16/h10-11H,5-9,21H2,1-4H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=88.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -5.35408  SlogP: 3.45774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428586  Sterimol/B1: 2.49008  Sterimol/B2: 2.57521  Sterimol/B3: 4.12342
  Sterimol/B4: 9.77877  Sterimol/L: 17.3299 
 
 Surface and Volume Properties
  Accessible surface: 647.648  Positive charged surface: 499.578  Negative charged surface: 142.131  Volume: 362.25
  Hydrophobic surface: 371.734  Hydrophilic surface: 275.914
 
 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


MMs01802418
IBS-ZINC02205881