MMsINC Database Search


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MMsINC code: MMs01116065

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CCCC)c1ccccc1\C=N/NC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C20H24N2O3/c1-3-4-14-24-19-13-9-8-10-17(19)15-21-22-20(23)16(2)25-18-11-6-5-7-12-18/h5-13,15-16H,3-4,14H2,1-2H3,(H,22,23)/b21-15-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.143 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.03676	SlogP: 3.7831	Reactive groups: 0

Topological Properties
Globularity: 0.0270897	Sterimol/B1: 3.19329	Sterimol/B2: 3.21019	Sterimol/B3: 3.61404
Sterimol/B4: 6.57604	Sterimol/L: 21.4487

Surface and Volume Properties
Accessible surface: 663.123	Positive charged surface: 422.146	Negative charged surface: 240.977	Volume: 345.625
Hydrophobic surface: 535.793	Hydrophilic surface: 127.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.