MMsINC Database Search


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

MMsINC code: MMs00309506

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O(C)c1cc(ccc1)CN1CCN(CC1)C(CC)C

InChI:

InChI=1/C16H26N2O/c1-4-14(2)18-10-8-17(9-11-18)13-15-6-5-7-16(12-15)19-3/h5-7,12,14H,4,8-11,13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.123 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -2.20963	SlogP: 2.8777	Reactive groups: 0

Topological Properties
Globularity: 0.104791	Sterimol/B1: 2.22354	Sterimol/B2: 3.42747	Sterimol/B3: 5.3045
Sterimol/B4: 5.54863	Sterimol/L: 15.6778

Surface and Volume Properties
Accessible surface: 532.105	Positive charged surface: 416.188	Negative charged surface: 115.917	Volume: 287.375
Hydrophobic surface: 473.061	Hydrophilic surface: 59.044

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00309507
ASINEX-ZINC04133907