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MMsINC code: MMs01752786

Type: Ionized
Formula: C₁₇H₁₇N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1cc(ccc1)C)Cc1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-12-6-5-9-14(10-12)18-17(22)19-15(16(20)21)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1513 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -3.98777	SlogP: 1.47769	Reactive groups: 0

Topological Properties
Globularity: 0.124258	Sterimol/B1: 2.51597	Sterimol/B2: 4.16054	Sterimol/B3: 5.30447
Sterimol/B4: 7.13908	Sterimol/L: 13.9125

Surface and Volume Properties
Accessible surface: 543.645	Positive charged surface: 308.853	Negative charged surface: 234.791	Volume: 292.125
Hydrophobic surface: 416.597	Hydrophilic surface: 127.048

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

search links for this molecule:

Parent related molecule:

MMs01752785
IBS-ZINC00547041