MMsINC Database Search


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MMsINC code: MMs00371210

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1c2c(cccc2)c(cc1Nc1cc2c(cc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5602 kcal/mol

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

Topological Properties
Globularity: 0.030721	Sterimol/B1: 2.5293	Sterimol/B2: 3.19581	Sterimol/B3: 3.25627
Sterimol/B4: 7.13443	Sterimol/L: 14.852

Surface and Volume Properties
Accessible surface: 522.376	Positive charged surface: 288.332	Negative charged surface: 219.409	Volume: 290.5
Hydrophobic surface: 486.436	Hydrophilic surface: 35.94

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.