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CHEMDIV-ZINC04792901

 MMsINC code: MMs00956647
Type: Neutral
Formula: C26H24N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCc1cccnc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H24N4O2/c1-29-16-21(18-9-5-6-12-22(18)29)24-23(25(31)28-15-17-8-7-13-27-14-17)19-10-3-4-11-20(19)26(32)30(24)2/h3-14,16,23-24H,15H2,1-2H3,(H,28,31)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.504 g/mol  logS: -4.11759  SlogP: 4.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233223  Sterimol/B1: 3.86647  Sterimol/B2: 3.97434  Sterimol/B3: 6.66996
  Sterimol/B4: 8.02484  Sterimol/L: 15.5019 
 
 Surface and Volume Properties
  Accessible surface: 658.63  Positive charged surface: 447.149  Negative charged surface: 209.284  Volume: 410.875
  Hydrophobic surface: 585.384  Hydrophilic surface: 73.246
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.