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MMsINC code: MMs01352322

Type: Tautomer
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(NCCc1ccccc1)\C=C(\O)/NCCc1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-18(20-13-11-16-7-3-1-4-8-16)15-19(23)21-14-12-17-9-5-2-6-10-17/h1-10,15,20,22H,11-14H2,(H,21,23)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1487 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.42465	SlogP: 2.57694	Reactive groups: 0

Topological Properties
Globularity: 0.0460832	Sterimol/B1: 3.10877	Sterimol/B2: 3.56431	Sterimol/B3: 3.78066
Sterimol/B4: 6.97944	Sterimol/L: 19.7285

Surface and Volume Properties
Accessible surface: 625.621	Positive charged surface: 395.04	Negative charged surface: 230.581	Volume: 321.125
Hydrophobic surface: 531.878	Hydrophilic surface: 93.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01352321
ENAMINE-ZINC03289320