MMsINC Database Search


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

MMsINC code: MMs00662965

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(CC)c1ccccc1NC(=O)c1ccc(nc1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C23H23N3O4/c1-3-29-20-11-7-5-9-17(20)25-22(27)16-13-14-19(24-15-16)23(28)26-18-10-6-8-12-21(18)30-4-2/h5-15H,3-4H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.568 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.97482	SlogP: 4.3836	Reactive groups: 0

Topological Properties
Globularity: 0.041845	Sterimol/B1: 2.31211	Sterimol/B2: 2.34844	Sterimol/B3: 5.83259
Sterimol/B4: 9.15779	Sterimol/L: 20.3126

Surface and Volume Properties
Accessible surface: 728.336	Positive charged surface: 477.282	Negative charged surface: 251.055	Volume: 390.25
Hydrophobic surface: 586.268	Hydrophilic surface: 142.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.