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MMsINC code: MMs03911489

Type: Ionized
Formula: C₁₆H₁₅N₂O₃-

SMILES:

O=C(N(CCc1ncccc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H16N2O3/c1-18(11-9-12-6-4-5-10-17-12)15(19)13-7-2-3-8-14(13)16(20)21/h2-8,10H,9,11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.672 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -2.37902	SlogP: 0.75977	Reactive groups: 0

Topological Properties
Globularity: 0.0865151	Sterimol/B1: 2.01257	Sterimol/B2: 3.21607	Sterimol/B3: 5.65344
Sterimol/B4: 5.77252	Sterimol/L: 16.5261

Surface and Volume Properties
Accessible surface: 515.307	Positive charged surface: 311.005	Negative charged surface: 204.302	Volume: 274.875
Hydrophobic surface: 412.7	Hydrophilic surface: 102.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03911488
RSCI-ZINC00156208