MMsINC Database Search


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MMsINC code: MMs00885327

Type: Neutral
Formula: C₂₆H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1Nc1cc(ccc1)C)-c1ccccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.996 kcal/mol

Physical Properties
Molecular Weight: 390.49 g/mol	logS: -8.83837	SlogP: 6.44794	Reactive groups: 0

Topological Properties
Globularity: 0.0559105	Sterimol/B1: 2.91178	Sterimol/B2: 4.49808	Sterimol/B3: 4.96703
Sterimol/B4: 7.44862	Sterimol/L: 18.9034

Surface and Volume Properties
Accessible surface: 689.244	Positive charged surface: 413.098	Negative charged surface: 271.097	Volume: 393.75
Hydrophobic surface: 631.704	Hydrophilic surface: 57.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.