MMsINC Database Search


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

MMsINC code: MMs00687043

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O=C\1N(c2ccc(cc2)C(C)C)C(=O)NC(=O)/C/1=C/c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H20N2O5/c1-13(2)15-8-10-17(11-9-15)24-20(26)18(19(25)23-22(24)28)12-14-4-6-16(7-5-14)21(27)29-3/h4-13H,1-3H3,(H,23,25,28)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2817 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -6.41506	SlogP: 3.263	Reactive groups: 0

Topological Properties
Globularity: 0.0353072	Sterimol/B1: 2.53773	Sterimol/B2: 3.35606	Sterimol/B3: 4.8691
Sterimol/B4: 5.26883	Sterimol/L: 21.3668

Surface and Volume Properties
Accessible surface: 667.546	Positive charged surface: 422.386	Negative charged surface: 245.16	Volume: 361.5
Hydrophobic surface: 469.858	Hydrophilic surface: 197.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.