MMsINC Database Search


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

MMsINC code: MMs00095746

Type: Ionized
Formula: C₁₆H₂₁N₂O₃-

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)CCCC(=O)[O-]

InChI:

InChI=1/C16H22N2O3/c19-15(5-4-6-16(20)21)17-13-7-9-14(10-8-13)18-11-2-1-3-12-18/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.04 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.49043	SlogP: 1.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0252988	Sterimol/B1: 3.22228	Sterimol/B2: 3.27422	Sterimol/B3: 3.62688
Sterimol/B4: 4.84604	Sterimol/L: 19.3563

Surface and Volume Properties
Accessible surface: 562.706	Positive charged surface: 381.32	Negative charged surface: 181.386	Volume: 289.75
Hydrophobic surface: 408.168	Hydrophilic surface: 154.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00095745
ASINEX-ZINC00236003