MMsINC Database Search


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MMsINC code: MMs00078804

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14N2O3/c1-11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4241 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.40508	SlogP: 2.22972	Reactive groups: 0

Topological Properties
Globularity: 0.0633717	Sterimol/B1: 2.50017	Sterimol/B2: 3.62111	Sterimol/B3: 4.57914
Sterimol/B4: 5.96725	Sterimol/L: 16.4082

Surface and Volume Properties
Accessible surface: 537.233	Positive charged surface: 302.241	Negative charged surface: 234.992	Volume: 272
Hydrophobic surface: 416.264	Hydrophilic surface: 120.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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.