MMsINC Database Search


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MMsINC code: MMs00747816

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-12-7-6-10-15(11-12)19-17(21)16(20)18-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H,18,20)(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3549 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.32857	SlogP: 2.90642	Reactive groups: 0

Topological Properties
Globularity: 0.0345385	Sterimol/B1: 3.17596	Sterimol/B2: 3.49463	Sterimol/B3: 3.7293
Sterimol/B4: 5.31928	Sterimol/L: 17.4169

Surface and Volume Properties
Accessible surface: 547.776	Positive charged surface: 317.91	Negative charged surface: 229.865	Volume: 283.875
Hydrophobic surface: 442.534	Hydrophilic surface: 105.242

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