MMsINC Database Search


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MMsINC code: MMs03376044

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

OC1c2cc(O)ccc2CC([NH+](C)C)C1(C)C

InChI:

InChI=1/C14H21NO2/c1-14(2)12(15(3)4)7-9-5-6-10(16)8-11(9)13(14)17/h5-6,8,12-13,16-17H,7H2,1-4H3/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1831 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -1.45663	SlogP: 0.61647	Reactive groups: 0

Topological Properties
Globularity: 0.179025	Sterimol/B1: 2.47969	Sterimol/B2: 3.46638	Sterimol/B3: 3.97101
Sterimol/B4: 6.73883	Sterimol/L: 12.9284

Surface and Volume Properties
Accessible surface: 447.83	Positive charged surface: 338.614	Negative charged surface: 109.216	Volume: 249.625
Hydrophobic surface: 298.163	Hydrophilic surface: 149.667

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

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:

MMs03376043
PUBCHEM-ZINC05762653