MMsINC Database Search


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MMsINC code: MMs00227407

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1c2c(c3c(cccc3)c1Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C20H16N2/c1-14-7-6-8-15(13-14)21-20-18-11-3-2-9-16(18)17-10-4-5-12-19(17)22-20/h2-13H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1562 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -6.2568	SlogP: 5.44002	Reactive groups: 0

Topological Properties
Globularity: 0.0357094	Sterimol/B1: 2.48646	Sterimol/B2: 4.16844	Sterimol/B3: 5.46094
Sterimol/B4: 6.6291	Sterimol/L: 14.4104

Surface and Volume Properties
Accessible surface: 527.897	Positive charged surface: 284.958	Negative charged surface: 226.826	Volume: 289.875
Hydrophobic surface: 501.619	Hydrophilic surface: 26.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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.