MMsINC Database Search


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MMsINC code: MMs03001887

Type: Neutral
Formula: C₂₀H₁₄N₂

SMILES:

n1ccccc1\N=C\c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C20H14N2/c1-3-9-17-15(7-1)13-16-8-2-4-10-18(16)19(17)14-22-20-11-5-6-12-21-20/h1-14H/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.937 kcal/mol

Physical Properties
Molecular Weight: 282.346 g/mol	logS: -6.1185	SlogP: 5.1386	Reactive groups: 0

Topological Properties
Globularity: 0.000568068	Sterimol/B1: 2.16285	Sterimol/B2: 2.2653	Sterimol/B3: 2.54203
Sterimol/B4: 9.83808	Sterimol/L: 14.694

Surface and Volume Properties
Accessible surface: 519.12	Positive charged surface: 282.161	Negative charged surface: 214.817	Volume: 284.375
Hydrophobic surface: 490.359	Hydrophilic surface: 28.761

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.