MMsINC Database Search


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MMsINC code: MMs02613107

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(C(C)(C)c2ccncc2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H14N2O2/c1-16(2,11-7-9-17-10-8-11)18-14(19)12-5-3-4-6-13(12)15(18)20/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0916 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.09891	SlogP: 2.9244	Reactive groups: 0

Topological Properties
Globularity: 0.159473	Sterimol/B1: 2.35749	Sterimol/B2: 2.48877	Sterimol/B3: 4.61187
Sterimol/B4: 6.78363	Sterimol/L: 13.8459

Surface and Volume Properties
Accessible surface: 465.792	Positive charged surface: 292.518	Negative charged surface: 173.274	Volume: 254.75
Hydrophobic surface: 368.832	Hydrophilic surface: 96.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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.