MMsINC Database Search


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MMsINC code: MMs03483601

Type: Neutral
Formula: C₁₆H₁₇N₂O+

SMILES:

OC(C[n+]1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-12-17-14-9-5-6-10-15(14)18(12)11-16(19)13-7-3-2-4-8-13/h2-10,16,19H,11H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.766 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -3.23185	SlogP: 2.85932	Reactive groups: 0

Topological Properties
Globularity: 0.0329798	Sterimol/B1: 2.26925	Sterimol/B2: 2.50748	Sterimol/B3: 3.41664
Sterimol/B4: 8.11479	Sterimol/L: 14.4917

Surface and Volume Properties
Accessible surface: 481.33	Positive charged surface: 288.795	Negative charged surface: 192.535	Volume: 262
Hydrophobic surface: 401.373	Hydrophilic surface: 79.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.