MMsINC Database Search


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MMsINC code: MMs00617468

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(NC(=O)c1c3c(ccc1)cccc3)cc2

InChI:

InChI=1/C20H14N2O3/c1-22-19(24)16-10-9-13(11-17(16)20(22)25)21-18(23)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1723 kcal/mol

Physical Properties
Molecular Weight: 330.343 g/mol	logS: -5.7826	SlogP: 3.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0134091	Sterimol/B1: 2.534	Sterimol/B2: 3.45261	Sterimol/B3: 4.9715
Sterimol/B4: 5.03427	Sterimol/L: 17.7517

Surface and Volume Properties
Accessible surface: 554.725	Positive charged surface: 314.277	Negative charged surface: 230.447	Volume: 304.375
Hydrophobic surface: 439.618	Hydrophilic surface: 115.107

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.