MMsINC Database Search


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

MMsINC code: MMs01646221

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)CN(C(=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H20N2O2/c1-21(13-14-7-9-16(23-2)10-8-14)19(22)11-15-12-20-18-6-4-3-5-17(15)18/h3-10,12,20H,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1959 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.59467	SlogP: 3.64397	Reactive groups: 0

Topological Properties
Globularity: 0.0805563	Sterimol/B1: 2.28378	Sterimol/B2: 2.52866	Sterimol/B3: 4.79747
Sterimol/B4: 8.4704	Sterimol/L: 15.4934

Surface and Volume Properties
Accessible surface: 572.107	Positive charged surface: 395.523	Negative charged surface: 173.315	Volume: 312.5
Hydrophobic surface: 488.124	Hydrophilic surface: 83.983

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.