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IBS-ZINC05120097

 MMsINC code: MMs01923686
Type: Neutral
Formula: C23H22N4O3
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(OCc2ccccc2)=O)c1N)cccc3
InChI:   InChI=1/C23H22N4O3/c24-21-19(23(28)30-14-15-7-2-1-3-8-15)20-22(27(21)13-16-9-6-12-29-16)26-18-11-5-4-10-17(18)25-20/h1-5,7-8,10-11,16H,6,9,12-14,24H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.4232  SlogP: 4.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139591  Sterimol/B1: 2.33211  Sterimol/B2: 5.04329  Sterimol/B3: 6.76963
  Sterimol/B4: 8.71746  Sterimol/L: 15.9355 
 
 Surface and Volume Properties
  Accessible surface: 702.233  Positive charged surface: 447.795  Negative charged surface: 254.438  Volume: 381.625
  Hydrophobic surface: 578.959  Hydrophilic surface: 123.274
 
 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.