MMsINC Database Search


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MMsINC code: MMs00124074

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O1c2c(N(C(=O)CCNc3ccccc3)C1=O)cccc2

InChI:

InChI=1/C16H14N2O3/c19-15(10-11-17-12-6-2-1-3-7-12)18-13-8-4-5-9-14(13)21-16(18)20/h1-9,17H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4524 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.9164	SlogP: 3.0342	Reactive groups: 0

Topological Properties
Globularity: 0.00476632	Sterimol/B1: 2.37307	Sterimol/B2: 2.37803	Sterimol/B3: 3.40231
Sterimol/B4: 5.45439	Sterimol/L: 17.5595

Surface and Volume Properties
Accessible surface: 517.944	Positive charged surface: 295.353	Negative charged surface: 222.591	Volume: 264.375
Hydrophobic surface: 411.708	Hydrophilic surface: 106.236

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.