MMsINC Database Search


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MMsINC code: MMs02629351

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1ccc2c(cccc2)c1C1NC(=O)NC(C)=C1C(=O)C

InChI:

InChI=1/C17H16N2O3/c1-9-14(10(2)20)16(19-17(22)18-9)15-12-6-4-3-5-11(12)7-8-13(15)21/h3-8,16,21H,1-2H3,(H2,18,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4968 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.96403	SlogP: 2.8578	Reactive groups: 1

Topological Properties
Globularity: 0.196208	Sterimol/B1: 2.74787	Sterimol/B2: 4.22214	Sterimol/B3: 5.25664
Sterimol/B4: 5.72706	Sterimol/L: 12.8688

Surface and Volume Properties
Accessible surface: 485.226	Positive charged surface: 267.997	Negative charged surface: 210.032	Volume: 276.375
Hydrophobic surface: 343.933	Hydrophilic surface: 141.293

Pharmacophoric Properties
Hydrogen bond donors: 3	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.