MMsINC Database Search


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MMsINC code: MMs00829201

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C17H19NO2/c1-17(2,3)13-6-4-12(5-7-13)16(20)18-14-8-10-15(19)11-9-14/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)=88.1985 kcal/mol

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

Topological Properties
Globularity: 0.0333956	Sterimol/B1: 2.22888	Sterimol/B2: 3.74452	Sterimol/B3: 3.96956
Sterimol/B4: 4.89085	Sterimol/L: 16.9812

Surface and Volume Properties
Accessible surface: 518.941	Positive charged surface: 310.729	Negative charged surface: 208.212	Volume: 275.875
Hydrophobic surface: 381.821	Hydrophilic surface: 137.12

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.