MMsINC Database Search


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MMsINC code: MMs03733701

Type: Neutral
Formula: C₁₄H₁₆NO+

SMILES:

OC(C)c1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C14H16NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-9,11-12,16H,10H2,1H3/q+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.667 kcal/mol

Physical Properties
Molecular Weight: 214.288 g/mol	logS: -1.86249	SlogP: 2.4376	Reactive groups: 0

Topological Properties
Globularity: 0.135236	Sterimol/B1: 2.41218	Sterimol/B2: 2.63682	Sterimol/B3: 4.66912
Sterimol/B4: 6.41824	Sterimol/L: 12.5045

Surface and Volume Properties
Accessible surface: 443.925	Positive charged surface: 286.61	Negative charged surface: 157.315	Volume: 228.875
Hydrophobic surface: 349.682	Hydrophilic surface: 94.243

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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Ions/Tautomers related molecules: no related molecules available.