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ENAMINE-ZINC06843413

 MMsINC code: MMs01703623
Type: Neutral
Formula: C22H24N6O2
SMILES:   O=C1N(Cc2nnnn2CCCC)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N6O2/c1-2-3-14-28-19(24-25-26-28)16-27-20(29)22(23-21(27)30,18-12-8-5-9-13-18)15-17-10-6-4-7-11-17/h4-13H,2-3,14-16H2,1H3,(H,23,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.474 g/mol  logS: -4.12027  SlogP: 3.50747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129934  Sterimol/B1: 3.07163  Sterimol/B2: 4.03037  Sterimol/B3: 4.74986
  Sterimol/B4: 8.62036  Sterimol/L: 16.5375 
 
 Surface and Volume Properties
  Accessible surface: 612.39  Positive charged surface: 360.836  Negative charged surface: 229.34  Volume: 388.25
  Hydrophobic surface: 497.805  Hydrophilic surface: 114.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.