MMsINC Database Search


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MMsINC code: MMs03842168

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1ccccc1-c1[nH]c(C)c(n1)-c1ccccc1

InChI:

InChI=1/C16H14N2O/c1-11-15(12-7-3-2-4-8-12)18-16(17-11)13-9-5-6-10-14(13)19/h2-10,19H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1736 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -5.02138	SlogP: 3.75772	Reactive groups: 0

Topological Properties
Globularity: 0.0208503	Sterimol/B1: 2.25428	Sterimol/B2: 2.26258	Sterimol/B3: 3.1124
Sterimol/B4: 7.26138	Sterimol/L: 15.2088

Surface and Volume Properties
Accessible surface: 486.009	Positive charged surface: 283.905	Negative charged surface: 202.105	Volume: 251
Hydrophobic surface: 423.183	Hydrophilic surface: 62.826

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.