MMsINC Database Search


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MMsINC code: MMs01076375

Type: Neutral
Formula: C₂₆H₂₂N₄

SMILES:

n1cc(ccc1)\C=N\c1ccc(cc1C)-c1cc(C)c(\N=C\c2cccnc2)cc1

InChI:

InChI=1/C26H22N4/c1-19-13-23(7-9-25(19)29-17-21-5-3-11-27-15-21)24-8-10-26(20(2)14-24)30-18-22-6-4-12-28-16-22/h3-18H,1-2H3/b29-17+,30-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.024 kcal/mol

Physical Properties
Molecular Weight: 390.49 g/mol	logS: -5.4654	SlogP: 6.26164	Reactive groups: 0

Topological Properties
Globularity: 0.0122154	Sterimol/B1: 2.28159	Sterimol/B2: 2.54378	Sterimol/B3: 3.31024
Sterimol/B4: 7.86592	Sterimol/L: 24.6343

Surface and Volume Properties
Accessible surface: 722.563	Positive charged surface: 472.281	Negative charged surface: 240.635	Volume: 401.375
Hydrophobic surface: 665.266	Hydrophilic surface: 57.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.