MMsINC Database Search


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

MMsINC code: MMs02352743

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(C)c1[nH]c(C)c(C(OCC)=O)c1C)CC

InChI:

InChI=1/C20H28N2O4/c1-8-25-19(23)15-10(3)17(21-13(15)6)12(5)18-11(4)16(14(7)22-18)20(24)26-9-2/h12,21-22H,8-9H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9582 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -2.94746	SlogP: 4.08168	Reactive groups: 0

Topological Properties
Globularity: 0.148966	Sterimol/B1: 3.96323	Sterimol/B2: 4.74351	Sterimol/B3: 4.80383
Sterimol/B4: 6.05311	Sterimol/L: 18.6401

Surface and Volume Properties
Accessible surface: 697.804	Positive charged surface: 447.728	Negative charged surface: 250.076	Volume: 369.625
Hydrophobic surface: 533.451	Hydrophilic surface: 164.353

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