MMsINC Database Search


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MMsINC code: MMs01298930

Type: Neutral
Formula: C₁₅H₁₇N₂O+

SMILES:

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

InChI:

InChI=1/C15H16N2O/c1-2-17-10-8-14(9-11-17)15(18)16-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.02 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -2.2376	SlogP: 2.4568	Reactive groups: 0

Topological Properties
Globularity: 0.0597893	Sterimol/B1: 2.47812	Sterimol/B2: 2.96134	Sterimol/B3: 4.40018
Sterimol/B4: 5.81042	Sterimol/L: 15.8307

Surface and Volume Properties
Accessible surface: 501.869	Positive charged surface: 334.784	Negative charged surface: 167.084	Volume: 252.25
Hydrophobic surface: 396.018	Hydrophilic surface: 105.851

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.