MMsINC Database Search


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

MMsINC code: MMs02855468

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O(CC(O)CNC(C)C)c1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21,23H,12-13H2,1-3H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.659 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.67445	SlogP: 2.6852	Reactive groups: 0

Topological Properties
Globularity: 0.0185588	Sterimol/B1: 2.53792	Sterimol/B2: 3.73864	Sterimol/B3: 4.32866
Sterimol/B4: 5.7726	Sterimol/L: 23.6985

Surface and Volume Properties
Accessible surface: 684.129	Positive charged surface: 463.731	Negative charged surface: 220.398	Volume: 357.5
Hydrophobic surface: 534.745	Hydrophilic surface: 149.384

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02855469
PUBCHEM-ZINC02019896