MMsINC Database Search


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

MMsINC code: MMs00833495

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

OC(C(=O)N1CCN(CC1)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c1-20-12-14-21(15-13-20)18(22)19(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,23H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.382 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.03711	SlogP: 2.008	Reactive groups: 0

Topological Properties
Globularity: 0.184056	Sterimol/B1: 3.73537	Sterimol/B2: 3.86883	Sterimol/B3: 4.27676
Sterimol/B4: 6.63873	Sterimol/L: 14.9747

Surface and Volume Properties
Accessible surface: 541.395	Positive charged surface: 384.771	Negative charged surface: 156.623	Volume: 312.625
Hydrophobic surface: 502.467	Hydrophilic surface: 38.928

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

MMs00833496
CHEMDIV-ZINC00113952