MMsINC Database Search


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

MMsINC code: MMs01580283

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(C(=O)c1ncccc1)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-19(15-26-21(25)18-13-7-8-14-22-18)23-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3322 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.36976	SlogP: 3.2397	Reactive groups: 0

Topological Properties
Globularity: 0.0878692	Sterimol/B1: 2.45989	Sterimol/B2: 3.4113	Sterimol/B3: 4.96782
Sterimol/B4: 8.54154	Sterimol/L: 17.8257

Surface and Volume Properties
Accessible surface: 641.374	Positive charged surface: 365.888	Negative charged surface: 275.486	Volume: 336.625
Hydrophobic surface: 541.01	Hydrophilic surface: 100.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.