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IBS-ZINC02239194

 MMsINC code: MMs01812741
Type: Neutral
Formula: C20H27N5O3
SMILES:   O(C(=O)c1c2nc3c(nc2n(CCCN(C)C)c1N)cccc3)C(COC)C
InChI:   InChI=1/C20H27N5O3/c1-13(12-27-4)28-20(26)16-17-19(23-15-9-6-5-8-14(15)22-17)25(18(16)21)11-7-10-24(2)3/h5-6,8-9,13H,7,10-12,21H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -3.52979  SlogP: 2.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129515  Sterimol/B1: 4.01444  Sterimol/B2: 5.18024  Sterimol/B3: 5.49486
  Sterimol/B4: 8.17966  Sterimol/L: 16.2453 
 
 Surface and Volume Properties
  Accessible surface: 714.043  Positive charged surface: 547.781  Negative charged surface: 166.262  Volume: 378.25
  Hydrophobic surface: 581.695  Hydrophilic surface: 132.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01812742
IBS-ZINC02239194