MMsINC Database Search


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MMsINC code: MMs02314187

Type: Ionized
Formula: C₁₂H₁₄NO+

SMILES:

Oc1ccc2c(cccc2)c1C[NH2+]C

InChI:

InChI=1/C12H13NO/c1-13-8-11-10-5-3-2-4-9(10)6-7-12(11)14/h2-7,13-14H,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1966 kcal/mol

Physical Properties
Molecular Weight: 188.25 g/mol	logS: -2.61692	SlogP: 1.505	Reactive groups: 0

Topological Properties
Globularity: 0.028141	Sterimol/B1: 2.66046	Sterimol/B2: 2.84123	Sterimol/B3: 3.68652
Sterimol/B4: 6.00125	Sterimol/L: 12.5497

Surface and Volume Properties
Accessible surface: 400.743	Positive charged surface: 276.109	Negative charged surface: 114.541	Volume: 197.125
Hydrophobic surface: 317.676	Hydrophilic surface: 83.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02314186
NCID-ZINC01679612