MMsINC Database Search


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MMsINC code: MMs02339032

Type: Neutral
Formula: C₁₄H₁₆NO+

SMILES:

OC(C([n+]1ccccc1)C)c1ccccc1

InChI:

InChI=1/C14H16NO/c1-12(15-10-6-3-7-11-15)14(16)13-8-4-2-5-9-13/h2-12,14,16H,1H3/q+1/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6734 kcal/mol

Physical Properties
Molecular Weight: 214.288 g/mol	logS: -1.88893	SlogP: 2.4597	Reactive groups: 0

Topological Properties
Globularity: 0.0847395	Sterimol/B1: 2.41574	Sterimol/B2: 2.51931	Sterimol/B3: 4.64625
Sterimol/B4: 4.70178	Sterimol/L: 14.1767

Surface and Volume Properties
Accessible surface: 435.054	Positive charged surface: 263.391	Negative charged surface: 171.663	Volume: 227.75
Hydrophobic surface: 372.397	Hydrophilic surface: 62.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.