MMsINC Database Search


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MMsINC code: MMs02214859

Type: Neutral
Formula: C₁₄H₁₅N₂O+

SMILES:

O=C(NC)c1ccc[n+](c1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2626 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -1.91039	SlogP: 1.6484	Reactive groups: 0

Topological Properties
Globularity: 0.0923829	Sterimol/B1: 2.87204	Sterimol/B2: 3.41865	Sterimol/B3: 4.24737
Sterimol/B4: 6.15858	Sterimol/L: 14.0034

Surface and Volume Properties
Accessible surface: 465.799	Positive charged surface: 320.783	Negative charged surface: 145.016	Volume: 235.875
Hydrophobic surface: 382.825	Hydrophilic surface: 82.974

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.