MMsINC Database Search


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MMsINC code: MMs01244956

Type: Neutral
Formula: C₁₄H₁₅N₂O+

SMILES:

O=C(Nc1ccc(cc1)C)C[n+]1ccccc1

InChI:

InChI=1/C14H14N2O/c1-12-5-7-13(8-6-12)15-14(17)11-16-9-3-2-4-10-16/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.057 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -2.46671	SlogP: 2.18762	Reactive groups: 0

Topological Properties
Globularity: 0.0643005	Sterimol/B1: 2.63335	Sterimol/B2: 3.52215	Sterimol/B3: 3.90718
Sterimol/B4: 5.2172	Sterimol/L: 14.9185

Surface and Volume Properties
Accessible surface: 474.271	Positive charged surface: 313.414	Negative charged surface: 160.856	Volume: 234.375
Hydrophobic surface: 405.673	Hydrophilic surface: 68.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.