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ENAMINE-ZINC06378277

 MMsINC code: MMs01662604
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(N\N=C\C=1C2CC(CC=1)C2(C)C)c1cn(nc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H26N4O/c1-26(2)20-14-13-19(23(26)15-20)16-27-28-25(31)22-17-30(21-11-7-4-8-12-21)29-24(22)18-9-5-3-6-10-18/h3-13,16-17,20,23H,14-15H2,1-2H3,(H,28,31)/b27-16+/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -7.53494  SlogP: 5.2473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330748  Sterimol/B1: 3.2908  Sterimol/B2: 4.62109  Sterimol/B3: 5.08911
  Sterimol/B4: 9.83235  Sterimol/L: 19.2417 
 
 Surface and Volume Properties
  Accessible surface: 732.252  Positive charged surface: 379.846  Negative charged surface: 276.876  Volume: 415.75
  Hydrophobic surface: 600.384  Hydrophilic surface: 131.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.