MMsINC Database Search


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MMsINC code: MMs00058578

Type: Neutral
Formula: C₁₇H₂₆NO₂+

SMILES:

O1[N+]2(C(CC1OC(C)C)CCCC2)Cc1ccccc1

InChI:

InChI=1/C17H26NO2/c1-14(2)19-17-12-16-10-6-7-11-18(16,20-17)13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3/q+1/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.122 kcal/mol

Physical Properties
Molecular Weight: 276.4 g/mol	logS: -3.16306	SlogP: 3.9087	Reactive groups: 1

Topological Properties
Globularity: 0.171131	Sterimol/B1: 3.07278	Sterimol/B2: 4.63066	Sterimol/B3: 5.45942
Sterimol/B4: 6.10985	Sterimol/L: 12.6025

Surface and Volume Properties
Accessible surface: 524.476	Positive charged surface: 373.396	Negative charged surface: 151.08	Volume: 290.875
Hydrophobic surface: 463.734	Hydrophilic surface: 60.742

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

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: no related molecules available.