MMsINC Database Search


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MMsINC code: MMs02759044

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C(C)c1ccc(NC(=O)C2CC2c2ccccc2)cc1

InChI:

InChI=1/C18H17NO2/c1-12(20)13-7-9-15(10-8-13)19-18(21)17-11-16(17)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3,(H,19,21)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.562 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.71026	SlogP: 3.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0268876	Sterimol/B1: 2.78419	Sterimol/B2: 3.80632	Sterimol/B3: 3.89421
Sterimol/B4: 4.15357	Sterimol/L: 18.5112

Surface and Volume Properties
Accessible surface: 543.491	Positive charged surface: 301.579	Negative charged surface: 241.912	Volume: 284.125
Hydrophobic surface: 441.765	Hydrophilic surface: 101.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.