MMsINC Database Search


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MMsINC code: MMs00233192

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1n(c(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H16N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23(22-20)19-14-8-3-9-15-19/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.877 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -6.32915	SlogP: 5.2063	Reactive groups: 0

Topological Properties
Globularity: 0.0307934	Sterimol/B1: 2.83192	Sterimol/B2: 3.13275	Sterimol/B3: 5.81224
Sterimol/B4: 6.2594	Sterimol/L: 14.8647

Surface and Volume Properties
Accessible surface: 550.347	Positive charged surface: 288.64	Negative charged surface: 261.706	Volume: 306.125
Hydrophobic surface: 530.306	Hydrophilic surface: 20.041

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