MMsINC Database Search


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

MMsINC code: MMs01270448

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(N)C1CCN(CC1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H23N3O2/c1-12(13-5-3-2-4-6-13)18-15(20)11-19-9-7-14(8-10-19)16(17)21/h2-6,12,14H,7-11H2,1H3,(H2,17,21)(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2005 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.34353	SlogP: 1.1566	Reactive groups: 0

Topological Properties
Globularity: 0.0686854	Sterimol/B1: 2.04058	Sterimol/B2: 3.9084	Sterimol/B3: 4.21831
Sterimol/B4: 5.73363	Sterimol/L: 17.4684

Surface and Volume Properties
Accessible surface: 560.652	Positive charged surface: 389.498	Negative charged surface: 171.154	Volume: 292.875
Hydrophobic surface: 412.366	Hydrophilic surface: 148.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01270449
ENAMINE-ZINC02643576