MMsINC Database Search


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MMsINC code: MMs01766385

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

Oc1c2nc(n(c2ccc1-c1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C20H16N2O/c1-22-17-13-12-16(14-8-4-2-5-9-14)19(23)18(17)21-20(22)15-10-6-3-7-11-15/h2-13,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4134 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -6.44868	SlogP: 4.9721	Reactive groups: 0

Topological Properties
Globularity: 0.0227681	Sterimol/B1: 2.12781	Sterimol/B2: 2.192	Sterimol/B3: 3.56348
Sterimol/B4: 6.96271	Sterimol/L: 17.7615

Surface and Volume Properties
Accessible surface: 549.736	Positive charged surface: 317.723	Negative charged surface: 227.667	Volume: 301
Hydrophobic surface: 496.177	Hydrophilic surface: 53.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.