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PEAKDALE-ZINC01502292

 MMsINC code: MMs02612607
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1ccc(cc1)C(Oc1nc(OC)cc(OC)n1)Cc1nc2c(nc1)cccc2
InChI:   InChI=1/C23H22N4O4/c1-28-17-10-8-15(9-11-17)20(31-23-26-21(29-2)13-22(27-23)30-3)12-16-14-24-18-6-4-5-7-19(18)25-16/h4-11,13-14,20H,12H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.76291  SlogP: 3.90387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257101  Sterimol/B1: 3.23636  Sterimol/B2: 3.8449  Sterimol/B3: 7.07827
  Sterimol/B4: 8.54977  Sterimol/L: 18.3293 
 
 Surface and Volume Properties
  Accessible surface: 707.84  Positive charged surface: 509.834  Negative charged surface: 198.007  Volume: 396.125
  Hydrophobic surface: 612.573  Hydrophilic surface: 95.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.