MMsINC Database Search


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

MMsINC code: MMs01181286

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ncccc1)CC(C)C

InChI:

InChI=1/C19H22N2O2/c1-14(2)12-21(13-17-5-3-4-9-20-17)19(22)16-6-7-18-15(11-16)8-10-23-18/h3-7,9,11,14H,8,10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.147 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.0527	SlogP: 3.58127	Reactive groups: 0

Topological Properties
Globularity: 0.13136	Sterimol/B1: 2.68914	Sterimol/B2: 2.87654	Sterimol/B3: 5.06513
Sterimol/B4: 9.17546	Sterimol/L: 14.0895

Surface and Volume Properties
Accessible surface: 561.984	Positive charged surface: 384.729	Negative charged surface: 177.254	Volume: 316.625
Hydrophobic surface: 477.904	Hydrophilic surface: 84.08

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.