MMsINC Database Search


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MMsINC code: MMs02276747

Type: Neutral
Formula: C₂₆H₂₀N₄

SMILES:

n1ccccc1C1=NC(C(N=C1c1ncccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H20N4/c1-3-11-19(12-4-1)23-24(20-13-5-2-6-14-20)30-26(22-16-8-10-18-28-22)25(29-23)21-15-7-9-17-27-21/h1-18,23-24H/t23-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.434 kcal/mol

Physical Properties
Molecular Weight: 388.474 g/mol	logS: -5.45278	SlogP: 5.4422	Reactive groups: 0

Topological Properties
Globularity: 0.0617479	Sterimol/B1: 2.84015	Sterimol/B2: 3.15312	Sterimol/B3: 3.43153
Sterimol/B4: 9.14265	Sterimol/L: 14.1559

Surface and Volume Properties
Accessible surface: 650.399	Positive charged surface: 396.191	Negative charged surface: 254.208	Volume: 387.5
Hydrophobic surface: 617.883	Hydrophilic surface: 32.516

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