MMsINC Database Search


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MMsINC code: MMs00205969

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C(NNC(=O)c1ccccc1)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C22H19N3O3/c26-20(15-16-7-3-1-4-8-16)23-19-13-11-18(12-14-19)22(28)25-24-21(27)17-9-5-2-6-10-17/h1-14H,15H2,(H,23,26)(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.235 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.61486	SlogP: 2.94257	Reactive groups: 0

Topological Properties
Globularity: 0.0206902	Sterimol/B1: 2.41729	Sterimol/B2: 3.39095	Sterimol/B3: 4.16459
Sterimol/B4: 8.14479	Sterimol/L: 21.1772

Surface and Volume Properties
Accessible surface: 676.593	Positive charged surface: 367.214	Negative charged surface: 309.379	Volume: 358.875
Hydrophobic surface: 544.185	Hydrophilic surface: 132.408

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.