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ENAMINE-ZINC01053094

 MMsINC code: MMs01237724
Type: Neutral
Formula: C26H24N4O
SMILES:   O=C(N1CCCC1)c1cc(Nc2nc(c3cc(ccc3n2)C)-c2ccccc2)ccc1
InChI:   InChI=1/C26H24N4O/c1-18-12-13-23-22(16-18)24(19-8-3-2-4-9-19)29-26(28-23)27-21-11-7-10-20(17-21)25(31)30-14-5-6-15-30/h2-4,7-13,16-17H,5-6,14-15H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -7.8181  SlogP: 5.58482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411299  Sterimol/B1: 2.1986  Sterimol/B2: 2.66482  Sterimol/B3: 4.51337
  Sterimol/B4: 9.5321  Sterimol/L: 19.4122 
 
 Surface and Volume Properties
  Accessible surface: 695.431  Positive charged surface: 443.003  Negative charged surface: 244.869  Volume: 403.125
  Hydrophobic surface: 612.976  Hydrophilic surface: 82.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.