MMsINC Database Search


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

MMsINC code: MMs02389086

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

OC(c1ccc(cc1)C)(c1ccc(cc1)C)c1ncccc1

InChI:

InChI=1/C20H19NO/c1-15-6-10-17(11-7-15)20(22,19-5-3-4-14-21-19)18-12-8-16(2)9-13-18/h3-14,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.671 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -4.53432	SlogP: 4.29414	Reactive groups: 0

Topological Properties
Globularity: 0.219684	Sterimol/B1: 2.89803	Sterimol/B2: 3.01151	Sterimol/B3: 4.92678
Sterimol/B4: 8.96017	Sterimol/L: 13.8304

Surface and Volume Properties
Accessible surface: 539.068	Positive charged surface: 334.413	Negative charged surface: 204.655	Volume: 300.25
Hydrophobic surface: 514.77	Hydrophilic surface: 24.298

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.