MMsINC Database Search


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

MMsINC code: MMs01523003

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C21H26N2O4/c1-5-27-18-12-7-6-11-17(18)20(24)23-19(14(2)3)21(25)22-15-9-8-10-16(13-15)26-4/h6-14,19H,5H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.729 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.68616	SlogP: 3.487	Reactive groups: 0

Topological Properties
Globularity: 0.0717759	Sterimol/B1: 2.10951	Sterimol/B2: 2.3254	Sterimol/B3: 6.75335
Sterimol/B4: 8.12663	Sterimol/L: 19.6089

Surface and Volume Properties
Accessible surface: 677.309	Positive charged surface: 460.499	Negative charged surface: 216.81	Volume: 367.75
Hydrophobic surface: 559.996	Hydrophilic surface: 117.313

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.