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MMsINC code: MMs00365136

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C(NCc1ccccc1)C(Cc1cc(cc(c1)C)C)CC(=O)[O-]

InChI:

InChI=1/C20H23NO3/c1-14-8-15(2)10-17(9-14)11-18(12-19(22)23)20(24)21-13-16-6-4-3-5-7-16/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8904 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -4.20291	SlogP: 2.18491	Reactive groups: 0

Topological Properties
Globularity: 0.0574726	Sterimol/B1: 2.30511	Sterimol/B2: 3.29072	Sterimol/B3: 3.98159
Sterimol/B4: 7.35833	Sterimol/L: 16.833

Surface and Volume Properties
Accessible surface: 591.797	Positive charged surface: 349.146	Negative charged surface: 242.651	Volume: 328.875
Hydrophobic surface: 494.167	Hydrophilic surface: 97.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00365135
ASINEX-ZINC04719265