MMsINC Database Search


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MMsINC code: MMs00276194

Type: Neutral
Formula: C₁₄H₁₅N₂O+

SMILES:

O=C(NCc1ccccc1)c1cc[n+](cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9305 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -1.91039	SlogP: 2.0667	Reactive groups: 0

Topological Properties
Globularity: 0.0588676	Sterimol/B1: 2.54491	Sterimol/B2: 3.61768	Sterimol/B3: 3.61836
Sterimol/B4: 5.73223	Sterimol/L: 15.1369

Surface and Volume Properties
Accessible surface: 478.113	Positive charged surface: 331.05	Negative charged surface: 147.062	Volume: 236.875
Hydrophobic surface: 372.324	Hydrophilic surface: 105.789

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.