MMsINC Database Search


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MMsINC code: MMs00057470

Type: Neutral
Formula: C₁₇H₁₉N₂O+

SMILES:

O=C(\C=C\[n+]1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19N2O/c1-14-4-6-15(7-5-14)17(20)10-13-19-11-8-16(9-12-19)18(2)3/h4-13H,1-3H3/q+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.221 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -2.76951	SlogP: 2.70212	Reactive groups: 1

Topological Properties
Globularity: 0.00610031	Sterimol/B1: 2.59587	Sterimol/B2: 2.60068	Sterimol/B3: 2.60466
Sterimol/B4: 6.12607	Sterimol/L: 17.8793

Surface and Volume Properties
Accessible surface: 533.272	Positive charged surface: 379.802	Negative charged surface: 153.47	Volume: 281.625
Hydrophobic surface: 450.866	Hydrophilic surface: 82.406

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