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CHEMDIV-ZINC00642728

MMsINC code: MMs00856290

Type: Ionized
Formula: C₂₂H₂₄NO₃-

SMILES:

O=C(N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C22H25NO3/c24-21(19-13-7-8-14-20(19)22(25)26)23(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2,(H,25,26)/p-1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0864 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -4.54499	SlogP: 3.3045	Reactive groups: 0

Topological Properties
Globularity: 0.138084	Sterimol/B1: 2.50736	Sterimol/B2: 3.94253	Sterimol/B3: 3.95623
Sterimol/B4: 10.9061	Sterimol/L: 13.6921

Surface and Volume Properties
Accessible surface: 585.796	Positive charged surface: 353.925	Negative charged surface: 231.871	Volume: 356.125
Hydrophobic surface: 499.545	Hydrophilic surface: 86.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00856289
CHEMDIV-ZINC00642728