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MMsINC code: MMs00556004

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C(NCCc1c2c(n(Cc3ccccc3)c1C)cccc2)CCC(=O)[O-]

InChI:

InChI=1/C22H24N2O3/c1-16-18(13-14-23-21(25)11-12-22(26)27)19-9-5-6-10-20(19)24(16)15-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0313 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -3.87781	SlogP: 2.45319	Reactive groups: 0

Topological Properties
Globularity: 0.066937	Sterimol/B1: 2.70504	Sterimol/B2: 2.85688	Sterimol/B3: 5.31323
Sterimol/B4: 8.49442	Sterimol/L: 18.9969

Surface and Volume Properties
Accessible surface: 655.518	Positive charged surface: 388.258	Negative charged surface: 262.792	Volume: 365
Hydrophobic surface: 500.194	Hydrophilic surface: 155.324

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:

MMs00556003
CHEMBLOCK-ZINC04543904