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IBS-ZINC00543543

MMsINC code: MMs01751669

Type: Ionized
Formula: C₁₇H₂₃N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NC1CCC(CC1)C)Cc1ccccc1

InChI:

InChI=1/C17H24N2O3/c1-12-7-9-14(10-8-12)18-17(22)19-15(16(20)21)11-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,20,21)(H2,18,19,22)/p-1/t12-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8975 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.67635	SlogP: 1.22547	Reactive groups: 1

Topological Properties
Globularity: 0.163404	Sterimol/B1: 2.24772	Sterimol/B2: 5.13389	Sterimol/B3: 5.78851
Sterimol/B4: 6.27357	Sterimol/L: 13.2792

Surface and Volume Properties
Accessible surface: 537.465	Positive charged surface: 348.246	Negative charged surface: 189.219	Volume: 308.5
Hydrophobic surface: 392.756	Hydrophilic surface: 144.709

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:

MMs01751668
IBS-ZINC00543543