MMsINC Database Search


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MMsINC code: MMs03242042

Type: Neutral
Formula: C₂₆H₂₂N₄

SMILES:

n1nn(c2c1cccc2)C(C(Nc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H22N4/c1-4-12-20(13-5-1)25(27-22-16-8-3-9-17-22)26(21-14-6-2-7-15-21)30-24-19-11-10-18-23(24)28-29-30/h1-19,25-27H/t25-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.393 kcal/mol

Physical Properties
Molecular Weight: 390.49 g/mol	logS: -6.17727	SlogP: 6.0651	Reactive groups: 0

Topological Properties
Globularity: 0.202371	Sterimol/B1: 2.46411	Sterimol/B2: 3.56613	Sterimol/B3: 4.52937
Sterimol/B4: 11.2688	Sterimol/L: 16.0691

Surface and Volume Properties
Accessible surface: 658.913	Positive charged surface: 355.171	Negative charged surface: 303.742	Volume: 395.625
Hydrophobic surface: 616.757	Hydrophilic surface: 42.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.