MMsINC Database Search


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MMsINC code: MMs00467935

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(OC)=O)cccc3

InChI:

InChI=1/C20H16N2O3/c1-25-20(24)16-10-14-11-6-4-5-9-15(11)21-17(14)18-12-7-2-3-8-13(12)19(23)22(16)18/h2-9,16,18,21H,10H2,1H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.963 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -4.35018	SlogP: 2.90627	Reactive groups: 0

Topological Properties
Globularity: 0.0716194	Sterimol/B1: 2.18625	Sterimol/B2: 3.0512	Sterimol/B3: 3.58655
Sterimol/B4: 10.1504	Sterimol/L: 14.4767

Surface and Volume Properties
Accessible surface: 554.492	Positive charged surface: 341.455	Negative charged surface: 207.262	Volume: 307.5
Hydrophobic surface: 482.997	Hydrophilic surface: 71.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.