MMsINC Database Search


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

MMsINC code: MMs00715620

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C(C(=O)NC1CCCc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-14(22-16-10-3-2-4-11-16)19(21)20-18-13-7-9-15-8-5-6-12-17(15)18/h2-6,8,10-12,14,18H,7,9,13H2,1H3,(H,20,21)/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6041 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.6038	SlogP: 3.74317	Reactive groups: 0

Topological Properties
Globularity: 0.0642582	Sterimol/B1: 2.14284	Sterimol/B2: 4.44636	Sterimol/B3: 5.14607
Sterimol/B4: 5.2417	Sterimol/L: 16.4913

Surface and Volume Properties
Accessible surface: 550.38	Positive charged surface: 340.057	Negative charged surface: 210.323	Volume: 301
Hydrophobic surface: 492.969	Hydrophilic surface: 57.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.