MMsINC Database Search


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MMsINC code: MMs00345480

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O=C1N(CC(C1)C(=O)NCC(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H20N2O4/c1-3-22-15(20)9-17-16(21)12-8-14(19)18(10-12)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3,(H,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.52 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.65009	SlogP: 1.02722	Reactive groups: 1

Topological Properties
Globularity: 0.014007	Sterimol/B1: 2.56813	Sterimol/B2: 3.476	Sterimol/B3: 3.65875
Sterimol/B4: 4.68632	Sterimol/L: 20.6983

Surface and Volume Properties
Accessible surface: 576.354	Positive charged surface: 385.835	Negative charged surface: 190.519	Volume: 294.75
Hydrophobic surface: 428.479	Hydrophilic surface: 147.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.