MMsINC Database Search


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MMsINC code: MMs02650490

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.283 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.87659	SlogP: 2.8344	Reactive groups: 0

Topological Properties
Globularity: 0.045514	Sterimol/B1: 2.3702	Sterimol/B2: 4.4148	Sterimol/B3: 4.5835
Sterimol/B4: 5.3107	Sterimol/L: 16.5699

Surface and Volume Properties
Accessible surface: 549.253	Positive charged surface: 319.125	Negative charged surface: 230.129	Volume: 281.75
Hydrophobic surface: 409.076	Hydrophilic surface: 140.177

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.