MMsINC Database Search


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MMsINC code: MMs03470416

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1ccn(c1)C(c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C20H16N2/c1-2-8-17(9-3-1)20(22-14-13-21-15-22)19-12-6-10-16-7-4-5-11-18(16)19/h1-15,20H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.278 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.29679	SlogP: 4.7695	Reactive groups: 0

Topological Properties
Globularity: 0.376614	Sterimol/B1: 2.38096	Sterimol/B2: 4.66795	Sterimol/B3: 4.71178
Sterimol/B4: 8.61745	Sterimol/L: 12.5551

Surface and Volume Properties
Accessible surface: 512.204	Positive charged surface: 288.502	Negative charged surface: 213.209	Volume: 288.25
Hydrophobic surface: 474.703	Hydrophilic surface: 37.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.