MMsINC Database Search


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MMsINC code: MMs01393789

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1Nc2c(N(C(=O)COC(=O)c3ccccc3)C1(C)C)cccc2

InChI:

InChI=1/C19H18N2O4/c1-19(2)18(24)20-14-10-6-7-11-15(14)21(19)16(22)12-25-17(23)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.048 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.6624	SlogP: 2.6073	Reactive groups: 0

Topological Properties
Globularity: 0.0370416	Sterimol/B1: 2.51819	Sterimol/B2: 2.52315	Sterimol/B3: 4.03688
Sterimol/B4: 7.86673	Sterimol/L: 16.8946

Surface and Volume Properties
Accessible surface: 567.533	Positive charged surface: 309.841	Negative charged surface: 257.693	Volume: 314.5
Hydrophobic surface: 419.549	Hydrophilic surface: 147.984

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.