MMsINC Database Search


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

MMsINC code: MMs00065900

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O=C1NCC(CC1)(CCC(=O)NCc1ccccc1)C(O)=O

InChI:

InChI=1/C16H20N2O4/c19-13(17-10-12-4-2-1-3-5-12)6-8-16(15(21)22)9-7-14(20)18-11-16/h1-5H,6-11H2,(H,17,19)(H,18,20)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8969 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -1.64668	SlogP: 1.3304	Reactive groups: 0

Topological Properties
Globularity: 0.0818283	Sterimol/B1: 2.91778	Sterimol/B2: 4.42637	Sterimol/B3: 4.77743
Sterimol/B4: 4.89729	Sterimol/L: 16.0431

Surface and Volume Properties
Accessible surface: 550.781	Positive charged surface: 349.844	Negative charged surface: 200.938	Volume: 284.875
Hydrophobic surface: 352.401	Hydrophilic surface: 198.38

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00065901
ASINEX-ZINC00053602