MMsINC Database Search


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MMsINC code: MMs00742276

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O1CC[NH+](CC1)CCCOc1ccccc1C(C)C

InChI:

InChI=1/C16H25NO2/c1-14(2)15-6-3-4-7-16(15)19-11-5-8-17-9-12-18-13-10-17/h3-4,6-7,14H,5,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9366 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.99292	SlogP: 1.494	Reactive groups: 0

Topological Properties
Globularity: 0.0551022	Sterimol/B1: 2.34929	Sterimol/B2: 2.83758	Sterimol/B3: 4.91794
Sterimol/B4: 7.31954	Sterimol/L: 16.0234

Surface and Volume Properties
Accessible surface: 563.28	Positive charged surface: 448.162	Negative charged surface: 115.118	Volume: 292.5
Hydrophobic surface: 489.344	Hydrophilic surface: 73.936

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

Parent related molecule:

MMs00742275
CHEMBRIDGE-ZINC02932508