MMsINC Database Search


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MMsINC code: MMs03674874

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

Oc1ccccc1C[NH2+]C1CCCC1

InChI:

InChI=1/C12H17NO/c14-12-8-4-1-5-10(12)9-13-11-6-2-3-7-11/h1,4-5,8,11,13-14H,2-3,6-7,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6891 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.69496	SlogP: 1.6646	Reactive groups: 0

Topological Properties
Globularity: 0.092339	Sterimol/B1: 2.88447	Sterimol/B2: 2.88727	Sterimol/B3: 3.84929
Sterimol/B4: 5.13372	Sterimol/L: 12.759

Surface and Volume Properties
Accessible surface: 422.54	Positive charged surface: 303.982	Negative charged surface: 118.558	Volume: 208.875
Hydrophobic surface: 379.096	Hydrophilic surface: 43.444

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:

MMs03674873
PUBCHEM-ZINC06322916