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MMsINC code: MMs00786657

Type: Ionized
Formula: C₂₁H₁₉N₂O₃-

SMILES:

O=C(Nc1ccccc1)Cn1c(ccc1CCC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C21H20N2O3/c24-20(22-17-9-5-2-6-10-17)15-23-18(12-14-21(25)26)11-13-19(23)16-7-3-1-4-8-16/h1-11,13H,12,14-15H2,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0375 kcal/mol

Physical Properties
Molecular Weight: 347.394 g/mol	logS: -4.43988	SlogP: 2.74267	Reactive groups: 0

Topological Properties
Globularity: 0.0980802	Sterimol/B1: 2.56077	Sterimol/B2: 2.75807	Sterimol/B3: 4.66751
Sterimol/B4: 8.60696	Sterimol/L: 15.4756

Surface and Volume Properties
Accessible surface: 590.655	Positive charged surface: 327.923	Negative charged surface: 262.732	Volume: 341.125
Hydrophobic surface: 500.964	Hydrophilic surface: 89.691

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

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Parent related molecule:

MMs00786656
CHEMBRIDGE-ZINC04784040