MMsINC Database Search


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MMsINC code: MMs00104573

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=N\c1cc(ccc1)C(=O)C

InChI:

InChI=1/C22H17NO3/c1-16(24)19-8-5-9-20(14-19)23-15-17-10-12-21(13-11-17)26-22(25)18-6-3-2-4-7-18/h2-15H,1H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4894 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -5.73595	SlogP: 4.859	Reactive groups: 0

Topological Properties
Globularity: 0.0156955	Sterimol/B1: 2.84425	Sterimol/B2: 3.27294	Sterimol/B3: 3.37408
Sterimol/B4: 5.5554	Sterimol/L: 22.0826

Surface and Volume Properties
Accessible surface: 642.812	Positive charged surface: 354.98	Negative charged surface: 287.832	Volume: 337.75
Hydrophobic surface: 552.344	Hydrophilic surface: 90.468

Pharmacophoric Properties
Hydrogen bond donors: 0	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.