MMsINC Database Search


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MMsINC code: MMs03435854

Type: Ionized
Formula: C₂₂H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N(c1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H20N2O3/c25-21(26)20(16-17-10-4-1-5-11-17)23-22(27)24(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,27)(H,25,26)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8583 kcal/mol

Physical Properties
Molecular Weight: 359.405 g/mol	logS: -5.23172	SlogP: 2.89547	Reactive groups: 0

Topological Properties
Globularity: 0.150777	Sterimol/B1: 3.25363	Sterimol/B2: 4.33711	Sterimol/B3: 5.11714
Sterimol/B4: 8.27	Sterimol/L: 13.2593

Surface and Volume Properties
Accessible surface: 597.957	Positive charged surface: 322.178	Negative charged surface: 275.779	Volume: 354
Hydrophobic surface: 501.058	Hydrophilic surface: 96.899

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

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:

MMs03435853
PUBCHEM-ZINC05900588