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MMsINC code: MMs00460559

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)Cc1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-13-8-9-17-15(10-13)12-18(22(17)2)19(23)21-16(20(24)25)11-14-6-4-3-5-7-14/h3-10,12,16H,11H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3843 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.16697	SlogP: 3.27159	Reactive groups: 0

Topological Properties
Globularity: 0.13723	Sterimol/B1: 2.52254	Sterimol/B2: 4.1098	Sterimol/B3: 5.59291
Sterimol/B4: 6.76942	Sterimol/L: 14.9989

Surface and Volume Properties
Accessible surface: 597.16	Positive charged surface: 355.129	Negative charged surface: 237.269	Volume: 329.25
Hydrophobic surface: 481.685	Hydrophilic surface: 115.475

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00460560
AURORAFEINCHEMIE-ZINC04000311