MMsINC Database Search


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MMsINC code: MMs00797550

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)CC)c1ccccc1C

InChI:

InChI=1/C16H26N2O2/c1-3-17-8-10-18(11-9-17)12-15(19)13-20-16-7-5-4-6-14(16)2/h4-7,15,19H,3,8-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6646 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -1.66502	SlogP: 1.37222	Reactive groups: 0

Topological Properties
Globularity: 0.0388755	Sterimol/B1: 2.44426	Sterimol/B2: 3.19363	Sterimol/B3: 4.58202
Sterimol/B4: 5.42304	Sterimol/L: 18.2107

Surface and Volume Properties
Accessible surface: 569.236	Positive charged surface: 431.457	Negative charged surface: 137.778	Volume: 296.5
Hydrophobic surface: 503.222	Hydrophilic surface: 66.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00797551
CHEMBRIDGE-ZINC04840089