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MMsINC code: MMs02358978

Type: Ionized
Formula: C₁₇H₁₇N₂O₃-

SMILES:

O=C(NCCN(C)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1655 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -3.48261	SlogP: 0.9163	Reactive groups: 0

Topological Properties
Globularity: 0.0343676	Sterimol/B1: 2.17482	Sterimol/B2: 2.37512	Sterimol/B3: 4.21669
Sterimol/B4: 7.16844	Sterimol/L: 16.7635

Surface and Volume Properties
Accessible surface: 540.722	Positive charged surface: 317.88	Negative charged surface: 222.841	Volume: 289.75
Hydrophobic surface: 436.835	Hydrophilic surface: 103.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02358977
NCID-ZINC01739122