MMsINC Database Search


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MMsINC code: MMs01771754

Type: Neutral
Formula: C₁₄H₁₄NO+

SMILES:

O=C(C[n+]1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H14NO/c1-12-5-7-13(8-6-12)14(16)11-15-9-3-2-4-10-15/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3171 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -2.56953	SlogP: 2.43182	Reactive groups: 0

Topological Properties
Globularity: 0.0644379	Sterimol/B1: 3.45998	Sterimol/B2: 3.62036	Sterimol/B3: 3.62427
Sterimol/B4: 3.99477	Sterimol/L: 15.129

Surface and Volume Properties
Accessible surface: 451.525	Positive charged surface: 280.2	Negative charged surface: 171.326	Volume: 225.375
Hydrophobic surface: 393.868	Hydrophilic surface: 57.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.