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ENAMINE-ZINC03463756

 MMsINC code: MMs01458493
Type: Neutral
Formula: C22H22N4O4
SMILES:   O=C1N(CC(=O)NC(=O)Nc2ccc(cc2C)C)C(=O)NC12CCc1c2cccc1
InChI:   InChI=1/C22H22N4O4/c1-13-7-8-17(14(2)11-13)23-20(29)24-18(27)12-26-19(28)22(25-21(26)30)10-9-15-5-3-4-6-16(15)22/h3-8,11H,9-10,12H2,1-2H3,(H,25,30)(H2,23,24,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -5.04738  SlogP: 2.65651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241785  Sterimol/B1: 3.42877  Sterimol/B2: 3.71026  Sterimol/B3: 4.00272
  Sterimol/B4: 7.27012  Sterimol/L: 19.1332 
 
 Surface and Volume Properties
  Accessible surface: 685.304  Positive charged surface: 412.886  Negative charged surface: 272.418  Volume: 373.375
  Hydrophobic surface: 514.168  Hydrophilic surface: 171.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.