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IBS-ZINC04889338

 MMsINC code: MMs01905471
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C(=O)c1c2nc3c(nc2n(C(C)c2ccccc2)c1N)cccc3)C(COC)C
InChI:   InChI=1/C23H24N4O3/c1-14(13-29-3)30-23(28)19-20-22(26-18-12-8-7-11-17(18)25-20)27(21(19)24)15(2)16-9-5-4-6-10-16/h4-12,14-15H,13,24H2,1-3H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.52524  SlogP: 4.0632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11373  Sterimol/B1: 2.61302  Sterimol/B2: 6.06322  Sterimol/B3: 6.40592
  Sterimol/B4: 6.73842  Sterimol/L: 17.1495 
 
 Surface and Volume Properties
  Accessible surface: 698.935  Positive charged surface: 452.094  Negative charged surface: 246.841  Volume: 391.875
  Hydrophobic surface: 554.877  Hydrophilic surface: 144.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.