MMsINC Database Search


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MMsINC code: MMs03809030

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

O=C1CCc2c3c(c4c5c([nH]c4c2CC1)cccc5)C(=O)NC3=O

InChI:

InChI=1/C19H14N2O3/c22-9-5-7-10-11(8-6-9)17-14(12-3-1-2-4-13(12)20-17)16-15(10)18(23)21-19(16)24/h1-4,20H,5-8H2,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4667 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -4.49139	SlogP: 2.65254	Reactive groups: 0

Topological Properties
Globularity: 0.0329748	Sterimol/B1: 3.1009	Sterimol/B2: 3.19306	Sterimol/B3: 4.63193
Sterimol/B4: 6.20115	Sterimol/L: 14.3342

Surface and Volume Properties
Accessible surface: 498.04	Positive charged surface: 266.162	Negative charged surface: 220.739	Volume: 282.625
Hydrophobic surface: 326.74	Hydrophilic surface: 171.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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.