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PUBCHEM-ZINC03870450

 MMsINC code: MMs03079610
Type: Neutral
Formula: C20H24N4O2
SMILES:   O(C(=O)CC(CCc1ccc(cc1)C(N)=N)c1cc(ccc1)C(N)=N)C
InChI:   InChI=1/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -5.14836  SlogP: 2.53421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0916145  Sterimol/B1: 2.45393  Sterimol/B2: 3.67979  Sterimol/B3: 4.95179
  Sterimol/B4: 9.51984  Sterimol/L: 17.4957 
 
 Surface and Volume Properties
  Accessible surface: 644.964  Positive charged surface: 425.258  Negative charged surface: 219.706  Volume: 350.875
  Hydrophobic surface: 385.447  Hydrophilic surface: 259.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03079611
PUBCHEM-ZINC03870450