MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01067523

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1ccc(cc1NC(=O)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C18H15NO2/c1-12-6-9-17(20)16(10-12)19-18(21)15-8-7-13-4-2-3-5-14(13)11-15/h2-11,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9552 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.34472	SlogP: 4.10612	Reactive groups: 0

Topological Properties
Globularity: 0.0181335	Sterimol/B1: 2.25357	Sterimol/B2: 2.53086	Sterimol/B3: 3.18539
Sterimol/B4: 6.87086	Sterimol/L: 16.4998

Surface and Volume Properties
Accessible surface: 516.188	Positive charged surface: 287.039	Negative charged surface: 218.86	Volume: 272.5
Hydrophobic surface: 437.309	Hydrophilic surface: 78.879

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.