MMsINC Database Search


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MMsINC code: MMs01060450

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O=C1c2ccc(nc2N(C=C1C(OCc1ccc(cc1)C=C)=O)CC)C

InChI:

InChI=1/C21H20N2O3/c1-4-15-7-9-16(10-8-15)13-26-21(25)18-12-23(5-2)20-17(19(18)24)11-6-14(3)22-20/h4,6-12H,1,5,13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2835 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.01468	SlogP: 3.94932	Reactive groups: 1

Topological Properties
Globularity: 0.0398628	Sterimol/B1: 2.49981	Sterimol/B2: 3.13441	Sterimol/B3: 4.37407
Sterimol/B4: 7.85031	Sterimol/L: 18.4836

Surface and Volume Properties
Accessible surface: 644.544	Positive charged surface: 391.521	Negative charged surface: 253.023	Volume: 342.875
Hydrophobic surface: 493.895	Hydrophilic surface: 150.649

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.