MMsINC Database Search


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

MMsINC code: MMs01492847

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)c1ccc(cc1)CC)=O)CCCCC2

InChI:

InChI=1/C24H24N2O4/c1-2-16-7-9-17(10-8-16)21(27)15-30-24(29)18-11-12-19-20(14-18)25-22-6-4-3-5-13-26(22)23(19)28/h7-12,14H,2-6,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0136 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -6.19165	SlogP: 4.34847	Reactive groups: 0

Topological Properties
Globularity: 0.0129256	Sterimol/B1: 2.07026	Sterimol/B2: 3.61162	Sterimol/B3: 4.03294
Sterimol/B4: 5.03939	Sterimol/L: 23.2814

Surface and Volume Properties
Accessible surface: 702.282	Positive charged surface: 444.871	Negative charged surface: 257.411	Volume: 389
Hydrophobic surface: 559.036	Hydrophilic surface: 143.246

Pharmacophoric Properties
Hydrogen bond donors: 0	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.