MMsINC Database Search


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MMsINC code: MMs00407034

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1C(O)C)cccc2)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-13(21)18-19-16-9-5-6-10-17(16)20(18)11-14(22)12-23-15-7-3-2-4-8-15/h2-10,13-14,21-22H,11-12H2,1H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8587 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.27082	SlogP: 2.8914	Reactive groups: 0

Topological Properties
Globularity: 0.0724744	Sterimol/B1: 2.48246	Sterimol/B2: 2.93864	Sterimol/B3: 4.68864
Sterimol/B4: 9.12263	Sterimol/L: 16.7713

Surface and Volume Properties
Accessible surface: 579.147	Positive charged surface: 349.957	Negative charged surface: 229.19	Volume: 307.375
Hydrophobic surface: 454.085	Hydrophilic surface: 125.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.