MMsINC Database Search


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

MMsINC code: MMs02787089

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O=C(NCC(C)C)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C25H26N2O2/c1-18(2)17-26-24(28)21-14-9-15-22(16-21)27-25(29)23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-16,18,23H,17H2,1-2H3,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.245 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.93568	SlogP: 4.843	Reactive groups: 0

Topological Properties
Globularity: 0.0514145	Sterimol/B1: 3.7332	Sterimol/B2: 4.45934	Sterimol/B3: 5.19917
Sterimol/B4: 7.24885	Sterimol/L: 18.658

Surface and Volume Properties
Accessible surface: 715.52	Positive charged surface: 426.668	Negative charged surface: 288.853	Volume: 397.625
Hydrophobic surface: 609.997	Hydrophilic surface: 105.523

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.