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MMsINC code: MMs01990480

Type: Ionized
Formula: C₂₀H₂₁N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1C)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H22N2O3/c1-14-3-8-18(15(2)13-14)21-9-11-22(12-10-21)19(23)16-4-6-17(7-5-16)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.789 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -4.15985	SlogP: 1.62934	Reactive groups: 0

Topological Properties
Globularity: 0.0783886	Sterimol/B1: 2.85619	Sterimol/B2: 3.6208	Sterimol/B3: 4.26561
Sterimol/B4: 5.69849	Sterimol/L: 18.4384

Surface and Volume Properties
Accessible surface: 597.12	Positive charged surface: 354.194	Negative charged surface: 242.926	Volume: 333.75
Hydrophobic surface: 463.922	Hydrophilic surface: 133.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01990479
IFLAB-ZINC02457367