MMsINC Database Search


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MMsINC code: MMs00121143

Type: Ionized
Formula: C₂₂H₁₈NO₃-

SMILES:

O=C(NCCc1ccccc1)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H19NO3/c24-21(23-15-14-16-8-2-1-3-9-16)19-12-6-4-10-17(19)18-11-5-7-13-20(18)22(25)26/h1-13H,14-15H2,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1069 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -6.01661	SlogP: 2.68957	Reactive groups: 0

Topological Properties
Globularity: 0.125203	Sterimol/B1: 4.0437	Sterimol/B2: 5.08525	Sterimol/B3: 5.752
Sterimol/B4: 6.38289	Sterimol/L: 15.8889

Surface and Volume Properties
Accessible surface: 607.639	Positive charged surface: 319.225	Negative charged surface: 288.14	Volume: 339.875
Hydrophobic surface: 522.659	Hydrophilic surface: 84.98

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:

MMs00121142
ASINEX-ZINC00341520