MMsINC Database Search


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MMsINC code: MMs01534744

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O=C1N(CCC)C2(N(c3c1cccc3)C(=O)CC2)C(O)=O

InChI:

InChI=1/C15H16N2O4/c1-2-9-16-13(19)10-5-3-4-6-11(10)17-12(18)7-8-15(16,17)14(20)21/h3-6H,2,7-9H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6435 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.48327	SlogP: 1.4601	Reactive groups: 0

Topological Properties
Globularity: 0.161806	Sterimol/B1: 3.5011	Sterimol/B2: 3.63375	Sterimol/B3: 4.5949
Sterimol/B4: 6.71114	Sterimol/L: 13.1668

Surface and Volume Properties
Accessible surface: 469.508	Positive charged surface: 287.826	Negative charged surface: 181.681	Volume: 259.375
Hydrophobic surface: 319.035	Hydrophilic surface: 150.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01534745
ENAMINE-ZINC04207143