MMsINC Database Search


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

MMsINC code: MMs01173840

Type: Neutral
Formula: C₂₅H₃₈N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CCCC)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C25H38N4O2/c1-6-8-16-28(25(31)26-23-14-10-9-12-21(23)7-2)19-24(30)29(17-20(3)4)18-22-13-11-15-27(22)5/h9-15,20H,6-8,16-19H2,1-5H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7337 kcal/mol

Physical Properties
Molecular Weight: 426.605 g/mol	logS: -4.09747	SlogP: 5.53187	Reactive groups: 0

Topological Properties
Globularity: 0.113939	Sterimol/B1: 2.24491	Sterimol/B2: 4.19701	Sterimol/B3: 4.48687
Sterimol/B4: 11.9442	Sterimol/L: 15.535

Surface and Volume Properties
Accessible surface: 747.545	Positive charged surface: 508.825	Negative charged surface: 238.72	Volume: 455.25
Hydrophobic surface: 615.092	Hydrophilic surface: 132.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.