MMsINC Database Search


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MMsINC code: MMs01561180

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O=C1\C(=C\Nc2ccc(N)cc2)\C(=O)CC(C)(C)C1C(OC)=O

InChI:

InChI=1/C17H20N2O4/c1-17(2)8-13(20)12(15(21)14(17)16(22)23-3)9-19-11-6-4-10(18)5-7-11/h4-7,9,14,19H,8,18H2,1-3H3/b12-9-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.539 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.2747	SlogP: 1.9219	Reactive groups: 1

Topological Properties
Globularity: 0.0907677	Sterimol/B1: 2.42218	Sterimol/B2: 2.52333	Sterimol/B3: 5.03576
Sterimol/B4: 8.36266	Sterimol/L: 15.8174

Surface and Volume Properties
Accessible surface: 559.109	Positive charged surface: 359.674	Negative charged surface: 199.435	Volume: 297.375
Hydrophobic surface: 382.613	Hydrophilic surface: 176.496

Pharmacophoric Properties
Hydrogen bond donors: 2	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.