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ENAMINE-ZINC05072165

 MMsINC code: MMs01583287
Type: Neutral
Formula: C26H19N5O
SMILES:   O=C1NC(C(=C(N1)c1ccccc1)c1[nH]c2c(n1)cccc2)c1cc2c(nccc2)cc1
InChI:   InChI=1/C26H19N5O/c32-26-30-23(16-7-2-1-3-8-16)22(25-28-20-10-4-5-11-21(20)29-25)24(31-26)18-12-13-19-17(15-18)9-6-14-27-19/h1-15,24H,(H,28,29)(H2,30,31,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.472 g/mol  logS: -6.47789  SlogP: 5.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188837  Sterimol/B1: 2.98256  Sterimol/B2: 5.1729  Sterimol/B3: 6.84581
  Sterimol/B4: 7.38024  Sterimol/L: 15.6901 
 
 Surface and Volume Properties
  Accessible surface: 664.866  Positive charged surface: 394.104  Negative charged surface: 266.924  Volume: 394.375
  Hydrophobic surface: 529.707  Hydrophilic surface: 135.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.