MMsINC Database Search


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MMsINC code: MMs01771516

Type: Neutral
Formula: C₁₄H₁₄NO+

SMILES:

O=C(C([n+]1ccccc1)C)c1ccccc1

InChI:

InChI=1/C14H14NO/c1-12(15-10-6-3-7-11-15)14(16)13-8-4-2-5-9-13/h2-12H,1H3/q+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7809 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -2.42282	SlogP: 2.5135	Reactive groups: 0

Topological Properties
Globularity: 0.128604	Sterimol/B1: 2.03749	Sterimol/B2: 2.72047	Sterimol/B3: 4.85039
Sterimol/B4: 5.6014	Sterimol/L: 13.9249

Surface and Volume Properties
Accessible surface: 439.59	Positive charged surface: 259.777	Negative charged surface: 179.812	Volume: 221.375
Hydrophobic surface: 377.592	Hydrophilic surface: 61.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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.