MMsINC Database Search


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MMsINC code: MMs02651079

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OC1(CC[NH+](CC1(C)C)C)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-13(2)11-15(3)10-9-14(13,16)12-7-5-4-6-8-12/h4-8,16H,9-11H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8404 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -1.98532	SlogP: 1.1303	Reactive groups: 0

Topological Properties
Globularity: 0.194723	Sterimol/B1: 2.06831	Sterimol/B2: 3.91329	Sterimol/B3: 4.5507
Sterimol/B4: 5.62098	Sterimol/L: 13.174

Surface and Volume Properties
Accessible surface: 435.938	Positive charged surface: 333.429	Negative charged surface: 102.509	Volume: 245
Hydrophobic surface: 345.909	Hydrophilic surface: 90.029

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

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Parent related molecule:

MMs02651078
PUBCHEM-ZINC00293201