MMsINC Database Search


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

MMsINC code: MMs03158560

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O(C(=O)C1CCN(CC1)C(=O)CCC(=O)NCc1ccccc1)CC

InChI:

InChI=1/C19H26N2O4/c1-2-25-19(24)16-10-12-21(13-11-16)18(23)9-8-17(22)20-14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8803 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -2.40567	SlogP: 2.1511	Reactive groups: 0

Topological Properties
Globularity: 0.0349027	Sterimol/B1: 2.25464	Sterimol/B2: 3.32867	Sterimol/B3: 4.19016
Sterimol/B4: 7.11744	Sterimol/L: 21.9759

Surface and Volume Properties
Accessible surface: 662.52	Positive charged surface: 470.978	Negative charged surface: 191.543	Volume: 343.25
Hydrophobic surface: 527.116	Hydrophilic surface: 135.404

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.