MMsINC Database Search


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MMsINC code: MMs00703325

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1c2c(cccc2)c(cc1-c1nc2c(cccc2)c(c1)C)C

InChI:

InChI=1/C20H16N2/c1-13-11-19(21-17-9-5-3-7-15(13)17)20-12-14(2)16-8-4-6-10-18(16)22-20/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5192 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.87378	SlogP: 5.06684	Reactive groups: 0

Topological Properties
Globularity: 0.00552943	Sterimol/B1: 2.1088	Sterimol/B2: 2.19899	Sterimol/B3: 2.51196
Sterimol/B4: 7.81394	Sterimol/L: 16.2852

Surface and Volume Properties
Accessible surface: 532.33	Positive charged surface: 296.644	Negative charged surface: 225.065	Volume: 291.125
Hydrophobic surface: 493.497	Hydrophilic surface: 38.833

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: 1

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Ions/Tautomers related molecules: no related molecules available.