MMsINC Database Search


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MMsINC code: MMs03262664

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

o1c(ccc1\C=N\NC(=O)c1ccc(OCc2ccccc2)cc1)C

InChI:

InChI=1/C20H18N2O3/c1-15-7-10-19(25-15)13-21-22-20(23)17-8-11-18(12-9-17)24-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.594 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.42139	SlogP: 4.19732	Reactive groups: 0

Topological Properties
Globularity: 0.0174322	Sterimol/B1: 3.61727	Sterimol/B2: 3.61818	Sterimol/B3: 3.64946
Sterimol/B4: 5.43813	Sterimol/L: 22.8122

Surface and Volume Properties
Accessible surface: 653.807	Positive charged surface: 364.727	Negative charged surface: 289.08	Volume: 328.875
Hydrophobic surface: 551.574	Hydrophilic surface: 102.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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.