MMsINC Database Search


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MMsINC code: MMs01771655

Type: Neutral
Formula: C₃₀H₂₂N₄

SMILES:

n1n(c(cc1-c1nn(c(c1)-c1ccccc1)-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C30H22N4/c1-5-13-23(14-6-1)29-21-27(31-33(29)25-17-9-3-10-18-25)28-22-30(24-15-7-2-8-16-24)34(32-28)26-19-11-4-12-20-26/h1-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.616 kcal/mol

Physical Properties
Molecular Weight: 438.534 g/mol	logS: -8.84704	SlogP: 7.059	Reactive groups: 0

Topological Properties
Globularity: 0.0248621	Sterimol/B1: 2.96354	Sterimol/B2: 3.00834	Sterimol/B3: 3.02569
Sterimol/B4: 9.19483	Sterimol/L: 17.6323

Surface and Volume Properties
Accessible surface: 743.151	Positive charged surface: 391.707	Negative charged surface: 351.444	Volume: 440
Hydrophobic surface: 698.217	Hydrophilic surface: 44.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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.