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MMsINC code: MMs00657018

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C20H18N2O3/c21-20(25)15-6-8-16(9-7-15)22-17(11-13-19(23)24)10-12-18(22)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H2,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3131 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.25898	SlogP: 3.26037	Reactive groups: 0

Topological Properties
Globularity: 0.100377	Sterimol/B1: 2.34571	Sterimol/B2: 4.40701	Sterimol/B3: 5.8573
Sterimol/B4: 7.21581	Sterimol/L: 15.1538

Surface and Volume Properties
Accessible surface: 570.067	Positive charged surface: 321.902	Negative charged surface: 248.165	Volume: 320.75
Hydrophobic surface: 362.48	Hydrophilic surface: 207.587

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00657019
CHEMBRIDGE-ZINC01066133