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ENAMINE-ZINC02631586

 MMsINC code: MMs01262667
Type: Neutral
Formula: C26H21N5O2
SMILES:   O=C1N(c2c(cccc2)C12N(c1ccccc1)C(=O)Nc1n(nc(c12)C)-c1ccccc1)C
InChI:   InChI=1/C26H21N5O2/c1-17-22-23(31(28-17)19-13-7-4-8-14-19)27-25(33)30(18-11-5-3-6-12-18)26(22)20-15-9-10-16-21(20)29(2)24(26)32/h3-16H,1-2H3,(H,27,33)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.487 g/mol  logS: -6.05986  SlogP: 4.76432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178304  Sterimol/B1: 2.24773  Sterimol/B2: 4.12732  Sterimol/B3: 5.91966
  Sterimol/B4: 8.45248  Sterimol/L: 16.3342 
 
 Surface and Volume Properties
  Accessible surface: 652.814  Positive charged surface: 371.489  Negative charged surface: 281.325  Volume: 409.125
  Hydrophobic surface: 569.683  Hydrophilic surface: 83.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.