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ENAMINE-ZINC05160264

 MMsINC code: MMs01593640
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=N\NC(=O)c1cc2nc(n(c2cc1)CC)C
InChI:   InChI=1/C22H25N5O2/c1-3-27-16(2)24-20-14-18(6-9-21(20)27)22(28)25-23-15-17-4-7-19(8-5-17)26-10-12-29-13-11-26/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,28)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -4.39025  SlogP: 3.23152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102136  Sterimol/B1: 2.1817  Sterimol/B2: 2.66714  Sterimol/B3: 3.65717
  Sterimol/B4: 5.91365  Sterimol/L: 22.2706 
 
 Surface and Volume Properties
  Accessible surface: 699.161  Positive charged surface: 477.578  Negative charged surface: 221.583  Volume: 382.125
  Hydrophobic surface: 548.026  Hydrophilic surface: 151.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.