MMsINC Database Search


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

MMsINC code: MMs01990592

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

OC(=O)CCCC(=O)N1CCN(CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H22N2O3/c22-18(6-3-7-19(23)24)21-12-10-20(11-13-21)17-9-8-15-4-1-2-5-16(15)14-17/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.141 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.36704	SlogP: 2.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0457988	Sterimol/B1: 2.46435	Sterimol/B2: 3.33266	Sterimol/B3: 4.64097
Sterimol/B4: 5.43134	Sterimol/L: 19.9217

Surface and Volume Properties
Accessible surface: 595.942	Positive charged surface: 388.298	Negative charged surface: 196.572	Volume: 318.875
Hydrophobic surface: 455.315	Hydrophilic surface: 140.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990593
IFLAB-ZINC02457486