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PUBCHEM-ZINC06414815

 MMsINC code: MMs03716253
Type: Neutral
Formula: C22H22N4O2
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCC(O)C)-c2ccccc2)cc1
InChI:   InChI=1/C22H22N4O2/c1-15(27)12-23-21-20-19(16-6-4-3-5-7-16)13-26(22(20)25-14-24-21)17-8-10-18(28-2)11-9-17/h3-11,13-15,27H,12H2,1-2H3,(H,23,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -6.24172  SlogP: 3.8888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415999  Sterimol/B1: 2.98835  Sterimol/B2: 3.27756  Sterimol/B3: 3.82186
  Sterimol/B4: 8.45211  Sterimol/L: 19.2383 
 
 Surface and Volume Properties
  Accessible surface: 652.86  Positive charged surface: 449.273  Negative charged surface: 198.488  Volume: 366.375
  Hydrophobic surface: 518.388  Hydrophilic surface: 134.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.