MMsINC Database Search


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MMsINC code: MMs02241895

Type: Neutral
Formula: C₁₄H₁₄NO+

SMILES:

O=C(c1ccccc1)c1ccc[n+](c1)CC

InChI:

InChI=1/C14H14NO/c1-2-15-10-6-9-13(11-15)14(16)12-7-4-3-5-8-12/h3-11H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6501 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -2.39638	SlogP: 2.4914	Reactive groups: 0

Topological Properties
Globularity: 0.0723801	Sterimol/B1: 2.00894	Sterimol/B2: 3.44042	Sterimol/B3: 4.32492
Sterimol/B4: 5.02412	Sterimol/L: 13.76

Surface and Volume Properties
Accessible surface: 439.853	Positive charged surface: 281.04	Negative charged surface: 158.814	Volume: 221.75
Hydrophobic surface: 350.454	Hydrophilic surface: 89.399

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.