MMsINC Database Search


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

MMsINC code: MMs02006738

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O(C)c1c2C=C(CCNC(=O)C3CCCCC3)C(=O)Nc2c(OC)cc1

InChI:

InChI=1/C20H26N2O4/c1-25-16-8-9-17(26-2)18-15(16)12-14(20(24)22-18)10-11-21-19(23)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7671 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -4.23455	SlogP: 3.1259	Reactive groups: 0

Topological Properties
Globularity: 0.0350121	Sterimol/B1: 2.41883	Sterimol/B2: 3.25019	Sterimol/B3: 3.85927
Sterimol/B4: 8.73151	Sterimol/L: 19.3496

Surface and Volume Properties
Accessible surface: 652.207	Positive charged surface: 506.975	Negative charged surface: 145.233	Volume: 349.5
Hydrophobic surface: 544.104	Hydrophilic surface: 108.103

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.