MMsINC Database Search


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

MMsINC code: MMs01497121

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O1CCN(CC1)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-18(15-21-11-13-23-14-12-21)20-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3857 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.48828	SlogP: 2.3199	Reactive groups: 0

Topological Properties
Globularity: 0.147571	Sterimol/B1: 2.50342	Sterimol/B2: 3.55144	Sterimol/B3: 4.22875
Sterimol/B4: 8.79197	Sterimol/L: 15.1345

Surface and Volume Properties
Accessible surface: 583.775	Positive charged surface: 395.327	Negative charged surface: 188.448	Volume: 315.875
Hydrophobic surface: 543.116	Hydrophilic surface: 40.659

Pharmacophoric Properties
Hydrogen bond donors: 1	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.