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CHEMBLOCK-ZINC04694322

MMsINC code: MMs00570179

Type: Ionized
Formula: C₂₀H₂₃N₂O₃-

SMILES:

O=C([O-])CC(NC(=O)Nc1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H24N2O3/c1-20(2,3)15-11-9-14(10-12-15)17(13-18(23)24)22-19(25)21-16-7-5-4-6-8-16/h4-12,17H,13H2,1-3H3,(H,23,24)(H2,21,22,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3096 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -5.35388	SlogP: 3.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0723676	Sterimol/B1: 2.44399	Sterimol/B2: 4.01594	Sterimol/B3: 4.86511
Sterimol/B4: 7.12103	Sterimol/L: 18.0044

Surface and Volume Properties
Accessible surface: 631.204	Positive charged surface: 364.363	Negative charged surface: 266.841	Volume: 344.375
Hydrophobic surface: 446.432	Hydrophilic surface: 184.772

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00570178
CHEMBLOCK-ZINC04694322