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ENAMINE-ZINC04600962

 MMsINC code: MMs01550250
Type: Neutral
Formula: C22H22N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NCC=C)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H22N4O4/c1-2-13-23-20(29)24-18(27)15-26-19(28)22(25-21(26)30,17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h2-12H,1,13-15H2,(H,25,30)(H2,23,24,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.52909  SlogP: 1.99967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777761  Sterimol/B1: 2.99002  Sterimol/B2: 3.20716  Sterimol/B3: 5.69693
  Sterimol/B4: 6.79848  Sterimol/L: 19.6118 
 
 Surface and Volume Properties
  Accessible surface: 654.797  Positive charged surface: 396.805  Negative charged surface: 257.993  Volume: 380.375
  Hydrophobic surface: 448.197  Hydrophilic surface: 206.6
 
 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.