MMsINC Database Search


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MMsINC code: MMs02870559

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CCC)c1ccc(cc1)\C=N\NC(=O)COc1ccc(cc1)CC

InChI:

InChI=1/C20H24N2O3/c1-3-13-24-18-11-7-17(8-12-18)14-21-22-20(23)15-25-19-9-5-16(4-2)6-10-19/h5-12,14H,3-4,13,15H2,1-2H3,(H,22,23)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9919 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.18347	SlogP: 3.56687	Reactive groups: 0

Topological Properties
Globularity: 0.00753612	Sterimol/B1: 2.04588	Sterimol/B2: 2.64092	Sterimol/B3: 3.00409
Sterimol/B4: 7.34244	Sterimol/L: 24.4479

Surface and Volume Properties
Accessible surface: 690.21	Positive charged surface: 451.469	Negative charged surface: 238.741	Volume: 348.625
Hydrophobic surface: 545.691	Hydrophilic surface: 144.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.