MMsINC Database Search


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MMsINC code: MMs00020884

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C)c1ccc(Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3354 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.10596	SlogP: 3.4474	Reactive groups: 0

Topological Properties
Globularity: 0.0454081	Sterimol/B1: 2.16517	Sterimol/B2: 2.54995	Sterimol/B3: 3.28674
Sterimol/B4: 6.38132	Sterimol/L: 14.5913

Surface and Volume Properties
Accessible surface: 465.559	Positive charged surface: 332.066	Negative charged surface: 133.493	Volume: 231.25
Hydrophobic surface: 424.945	Hydrophilic surface: 40.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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.