MMsINC Database Search


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MMsINC code: MMs01867221

Type: Neutral
Formula: C₂₂H₁₄N₂

SMILES:

n1c2c(c3c(cc2)cccc3)ccc1-c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H14N2/c1-3-7-17-15(5-1)9-12-20-18(17)11-14-22(24-20)21-13-10-16-6-2-4-8-19(16)23-21/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.856 kcal/mol

Physical Properties
Molecular Weight: 306.368 g/mol	logS: -6.80382	SlogP: 5.6032	Reactive groups: 0

Topological Properties
Globularity: 1.14497e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10236	Sterimol/B3: 3.62207
Sterimol/B4: 5.20496	Sterimol/L: 18.3949

Surface and Volume Properties
Accessible surface: 555.791	Positive charged surface: 276.41	Negative charged surface: 257.238	Volume: 302.875
Hydrophobic surface: 514.699	Hydrophilic surface: 41.092

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: 0

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Ions/Tautomers related molecules: no related molecules available.