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ENAMINE-ZINC03294164

 MMsINC code: MMs01354939
Type: Neutral
Formula: C26H22N4O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)c1cn(nc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H22N4O/c31-26(27-16-15-20-17-28-24-14-8-7-13-22(20)24)23-18-30(21-11-5-2-6-12-21)29-25(23)19-9-3-1-4-10-19/h1-14,17-18,28H,15-16H2,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.489 g/mol  logS: -6.19937  SlogP: 4.99307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598656  Sterimol/B1: 2.5602  Sterimol/B2: 4.62167  Sterimol/B3: 4.75508
  Sterimol/B4: 12.185  Sterimol/L: 19.393 
 
 Surface and Volume Properties
  Accessible surface: 723.144  Positive charged surface: 399.758  Negative charged surface: 319.866  Volume: 403.875
  Hydrophobic surface: 617.921  Hydrophilic surface: 105.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.