MMsINC Database Search


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

MMsINC code: MMs00578468

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O=C1N(C(=O)CC1N1CCCCC1CCO)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H24N2O4/c1-13(23)14-5-7-16(8-6-14)21-18(24)12-17(19(21)25)20-10-3-2-4-15(20)9-11-22/h5-8,15,17,22H,2-4,9-12H2,1H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9114 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.86259	SlogP: 1.758	Reactive groups: 0

Topological Properties
Globularity: 0.122563	Sterimol/B1: 3.13391	Sterimol/B2: 4.4216	Sterimol/B3: 5.93402
Sterimol/B4: 6.13577	Sterimol/L: 15.5469

Surface and Volume Properties
Accessible surface: 589.257	Positive charged surface: 380.333	Negative charged surface: 208.924	Volume: 329.5
Hydrophobic surface: 434.365	Hydrophilic surface: 154.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00578469
CHEMBLOCK-ZINC04770992