MMsINC Database Search


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MMsINC code: MMs02011245

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C(=O)CNC(=O)C(=O)c1c2c(n(C)c1C)cccc2)CC

InChI:

InChI=1/C16H18N2O4/c1-4-22-13(19)9-17-16(21)15(20)14-10(2)18(3)12-8-6-5-7-11(12)14/h5-8H,4,9H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5816 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.09504	SlogP: 1.70792	Reactive groups: 1

Topological Properties
Globularity: 0.0333658	Sterimol/B1: 2.36823	Sterimol/B2: 4.63603	Sterimol/B3: 5.06181
Sterimol/B4: 5.49156	Sterimol/L: 17.8311

Surface and Volume Properties
Accessible surface: 578.751	Positive charged surface: 364.299	Negative charged surface: 209.604	Volume: 291.625
Hydrophobic surface: 430.995	Hydrophilic surface: 147.756

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.