MMsINC Database Search


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MMsINC code: MMs02348791

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(C)c1cc(NC(=O)Nc2cc(ccc2)C(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7202 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.87659	SlogP: 3.7358	Reactive groups: 0

Topological Properties
Globularity: 0.0177161	Sterimol/B1: 2.51409	Sterimol/B2: 2.52778	Sterimol/B3: 2.68702
Sterimol/B4: 7.43862	Sterimol/L: 14.4847

Surface and Volume Properties
Accessible surface: 551.973	Positive charged surface: 310.005	Negative charged surface: 241.968	Volume: 284.125
Hydrophobic surface: 408.001	Hydrophilic surface: 143.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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.