MMsINC Database Search


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

MMsINC code: MMs01990557

Type: Ionized
Formula: C₁₅H₁₉N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccccc1C)CCC(=O)[O-]

InChI:

InChI=1/C15H20N2O3/c1-12-4-2-3-5-13(12)16-8-10-17(11-9-16)14(18)6-7-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4016 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -1.70831	SlogP: 0.17372	Reactive groups: 0

Topological Properties
Globularity: 0.0712925	Sterimol/B1: 2.13885	Sterimol/B2: 2.85077	Sterimol/B3: 4.12544
Sterimol/B4: 5.8465	Sterimol/L: 17.233

Surface and Volume Properties
Accessible surface: 512.452	Positive charged surface: 328.832	Negative charged surface: 183.62	Volume: 273.125
Hydrophobic surface: 371.547	Hydrophilic surface: 140.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01990556
IFLAB-ZINC02457445