MMsINC Database Search


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MMsINC code: MMs00061716

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

Oc1cc2c(n(CCNC(=O)C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C16H20N2O4/c1-4-22-16(21)15-10(2)18(8-7-17-11(3)19)14-6-5-12(20)9-13(14)15/h5-6,9,20H,4,7-8H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1461 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.4091	SlogP: 2.23452	Reactive groups: 0

Topological Properties
Globularity: 0.0915838	Sterimol/B1: 2.24835	Sterimol/B2: 2.40644	Sterimol/B3: 5.06363
Sterimol/B4: 9.16796	Sterimol/L: 15.9091

Surface and Volume Properties
Accessible surface: 578.226	Positive charged surface: 363.07	Negative charged surface: 209.456	Volume: 295
Hydrophobic surface: 410.584	Hydrophilic surface: 167.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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.