MMsINC Database Search


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MMsINC code: MMs00733690

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C19H17NO2/c1-2-13-7-9-16(10-8-13)20-19(22)17-11-14-5-3-4-6-15(14)12-18(17)21/h3-12,21H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7884 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.85994	SlogP: 4.36007	Reactive groups: 0

Topological Properties
Globularity: 0.0191511	Sterimol/B1: 2.41712	Sterimol/B2: 3.74195	Sterimol/B3: 4.39225
Sterimol/B4: 4.63865	Sterimol/L: 18.3911

Surface and Volume Properties
Accessible surface: 552.337	Positive charged surface: 317.777	Negative charged surface: 222.903	Volume: 291.5
Hydrophobic surface: 453.961	Hydrophilic surface: 98.376

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.