MMsINC Database Search


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MMsINC code: MMs00897148

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1c2c(nc(c1-c1ccccc1)-c1ccccc1)cccc2C

InChI:

InChI=1/C21H16N2/c1-15-9-8-14-18-19(15)23-21(17-12-6-3-7-13-17)20(22-18)16-10-4-2-5-11-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.314 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -5.63491	SlogP: 5.27222	Reactive groups: 0

Topological Properties
Globularity: 0.0572274	Sterimol/B1: 2.89984	Sterimol/B2: 3.42797	Sterimol/B3: 3.93274
Sterimol/B4: 7.32612	Sterimol/L: 13.881

Surface and Volume Properties
Accessible surface: 528.322	Positive charged surface: 306.165	Negative charged surface: 218.005	Volume: 301.625
Hydrophobic surface: 497.454	Hydrophilic surface: 30.868

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.