MMsINC Database Search


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MMsINC code: MMs00759503

Type: Ionized
Formula: C₁₆H₂₀NO₂+

SMILES:

O1CC[NH+](CC1)CCOc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H19NO2/c1-2-6-15-14(4-1)5-3-7-16(15)19-13-10-17-8-11-18-12-9-17/h1-7H,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8287 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.47812	SlogP: 1.1337	Reactive groups: 0

Topological Properties
Globularity: 0.0946438	Sterimol/B1: 2.74037	Sterimol/B2: 3.80001	Sterimol/B3: 3.99414
Sterimol/B4: 7.26707	Sterimol/L: 13.7514

Surface and Volume Properties
Accessible surface: 498.168	Positive charged surface: 362.083	Negative charged surface: 126.63	Volume: 269.25
Hydrophobic surface: 465.228	Hydrophilic surface: 32.94

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

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Parent related molecule:

MMs00759502
CHEMBRIDGE-ZINC04018925