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IBS-ZINC02255944

MMsINC code: MMs01816361

Type: Neutral
Formula: C20H27N5O
SMILES:   O=C(NCCCCC)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3
InChI:   InChI=1/C20H27N5O/c1-4-5-8-11-22-20(26)16-17-19(25(18(16)21)12-13(2)3)24-15-10-7-6-9-14(15)23-17/h6-7,9-10,13H,4-5,8,11-12,21H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -5.01485  SlogP: 4.0091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639162  Sterimol/B1: 2.74393  Sterimol/B2: 5.20965  Sterimol/B3: 5.98756
  Sterimol/B4: 7.55327  Sterimol/L: 17.2083 
 
 Surface and Volume Properties
  Accessible surface: 666.499  Positive charged surface: 461.809  Negative charged surface: 204.69  Volume: 360.75
  Hydrophobic surface: 489.81  Hydrophilic surface: 176.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.