MMsINC Database Search


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MMsINC code: MMs01735287

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H19NO2/c1-17(2,3)13-10-8-12(9-11-13)16(20)18-14-6-4-5-7-15(14)19/h4-11,19H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.992 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -5.0125	SlogP: 3.942	Reactive groups: 0

Topological Properties
Globularity: 0.0386881	Sterimol/B1: 2.16928	Sterimol/B2: 3.87995	Sterimol/B3: 4.29
Sterimol/B4: 4.85713	Sterimol/L: 16.4205

Surface and Volume Properties
Accessible surface: 519.37	Positive charged surface: 312.57	Negative charged surface: 206.8	Volume: 275.625
Hydrophobic surface: 388.016	Hydrophilic surface: 131.354

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