MMsINC Database Search


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MMsINC code: MMs00563256

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C(C(=O)N)c1c2c(n(C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C17H14N2O2/c1-19-13-10-6-5-9-12(13)14(16(20)17(18)21)15(19)11-7-3-2-4-8-11/h2-10H,1H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8307 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.54744	SlogP: 2.8725	Reactive groups: 0

Topological Properties
Globularity: 0.0922044	Sterimol/B1: 2.00963	Sterimol/B2: 3.31382	Sterimol/B3: 3.67125
Sterimol/B4: 8.88563	Sterimol/L: 13.8135

Surface and Volume Properties
Accessible surface: 493.535	Positive charged surface: 277.329	Negative charged surface: 212.043	Volume: 269.75
Hydrophobic surface: 368.24	Hydrophilic surface: 125.295

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.