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IBS-ZINC05156788

 MMsINC code: MMs01925367
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3
InChI:   InChI=1/C20H24N4O3/c1-12(2)10-24-18(21)16(20(25)27-11-13-6-5-9-26-13)17-19(24)23-15-8-4-3-7-14(15)22-17/h3-4,7-8,12-13H,5-6,9-11,21H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -4.38605  SlogP: 3.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862746  Sterimol/B1: 2.49685  Sterimol/B2: 4.4699  Sterimol/B3: 5.93879
  Sterimol/B4: 9.24388  Sterimol/L: 15.9607 
 
 Surface and Volume Properties
  Accessible surface: 659.893  Positive charged surface: 452.002  Negative charged surface: 207.891  Volume: 355
  Hydrophobic surface: 493.202  Hydrophilic surface: 166.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.