MMsINC Database Search


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MMsINC code: MMs03541821

Type: Neutral
Formula: C₁₄H₁₄NO+

SMILES:

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

InChI:

InChI=1/C14H14NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1-8,10-11H,9,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1002 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -1.97753	SlogP: 2.5135	Reactive groups: 0

Topological Properties
Globularity: 0.071261	Sterimol/B1: 3.27285	Sterimol/B2: 3.62225	Sterimol/B3: 3.62296
Sterimol/B4: 5.04088	Sterimol/L: 14.6208

Surface and Volume Properties
Accessible surface: 451.381	Positive charged surface: 281.1	Negative charged surface: 170.281	Volume: 223.75
Hydrophobic surface: 388.624	Hydrophilic surface: 62.757

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.