MMsINC Database Search


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MMsINC code: MMs01561965

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O=C1N(CCC1)C(=O)COC(=O)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C19H20N2O4/c22-17-6-3-9-21(17)18(23)11-25-19(24)12-7-8-16-14(10-12)13-4-1-2-5-15(13)20-16/h7-8,10,20H,1-6,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9515 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.83174	SlogP: 2.35244	Reactive groups: 0

Topological Properties
Globularity: 0.0114113	Sterimol/B1: 2.85147	Sterimol/B2: 3.0576	Sterimol/B3: 3.20139
Sterimol/B4: 5.82422	Sterimol/L: 19.957

Surface and Volume Properties
Accessible surface: 601.446	Positive charged surface: 416.461	Negative charged surface: 179.174	Volume: 318.125
Hydrophobic surface: 463.685	Hydrophilic surface: 137.761

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.