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IBS-ZINC02217570

 MMsINC code: MMs01806085
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCN4CCOCC4)c3oc1nc2C
InChI:   InChI=1/C21H27N5O3/c1-13-15-11-28-21(2,3)10-14(15)16-17-18(29-20(16)25-13)19(24-12-23-17)22-4-5-26-6-8-27-9-7-26/h12H,4-11H2,1-3H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.61988  SlogP: 2.94119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024801  Sterimol/B1: 2.29746  Sterimol/B2: 2.86268  Sterimol/B3: 3.96151
  Sterimol/B4: 8.70407  Sterimol/L: 19.7072 
 
 Surface and Volume Properties
  Accessible surface: 671.381  Positive charged surface: 541.508  Negative charged surface: 124.86  Volume: 379
  Hydrophobic surface: 480.816  Hydrophilic surface: 190.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01806086
IBS-ZINC02217570