MMsINC Database Search


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MMsINC code: MMs01328375

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

O(C(C)C)c1ccccc1OCCN1CCN(CC1)C

InChI:

InChI=1/C16H26N2O2/c1-14(2)20-16-7-5-4-6-15(16)19-13-12-18-10-8-17(3)9-11-18/h4-7,14H,8-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.257 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -2.08468	SlogP: 2.1	Reactive groups: 0

Topological Properties
Globularity: 0.123121	Sterimol/B1: 2.22232	Sterimol/B2: 3.61342	Sterimol/B3: 4.22106
Sterimol/B4: 8.74836	Sterimol/L: 14.3417

Surface and Volume Properties
Accessible surface: 578.798	Positive charged surface: 468.787	Negative charged surface: 110.012	Volume: 295.125
Hydrophobic surface: 527.835	Hydrophilic surface: 50.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01328376
ENAMINE-ZINC03247022