MMsINC Database Search


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MMsINC code: MMs02660320

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C)c1cc(nc2c1cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C17H15NO2/c1-19-13-9-7-12(8-10-13)16-11-17(20-2)14-5-3-4-6-15(14)18-16/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.367 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.46936	SlogP: 3.919	Reactive groups: 0

Topological Properties
Globularity: 0.00664011	Sterimol/B1: 2.37539	Sterimol/B2: 2.37832	Sterimol/B3: 4.87608
Sterimol/B4: 5.92077	Sterimol/L: 16.361

Surface and Volume Properties
Accessible surface: 509.259	Positive charged surface: 331.045	Negative charged surface: 167.143	Volume: 264.625
Hydrophobic surface: 475.091	Hydrophilic surface: 34.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.