MMsINC Database Search


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

MMsINC code: MMs03389431

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O=C(NCCC(C)C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H26N2O/c1-5-18(6-2)15-9-7-14(8-10-15)16(19)17-12-11-13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3206 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -3.67226	SlogP: 3.3087	Reactive groups: 0

Topological Properties
Globularity: 0.0358685	Sterimol/B1: 2.26919	Sterimol/B2: 2.51495	Sterimol/B3: 4.25584
Sterimol/B4: 6.77296	Sterimol/L: 17.2859

Surface and Volume Properties
Accessible surface: 556.369	Positive charged surface: 390.478	Negative charged surface: 165.89	Volume: 292.125
Hydrophobic surface: 414.932	Hydrophilic surface: 141.437

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