MMsINC Database Search


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MMsINC code: MMs00094253

Type: Neutral
Formula: C₁₇H₁₉N₂O₂+

SMILES:

O(C)c1ccc(OC)cc1-c1[n+](c2c(n1C)cccc2)C

InChI:

InChI=1/C17H19N2O2/c1-18-14-7-5-6-8-15(14)19(2)17(18)13-11-12(20-3)9-10-16(13)21-4/h5-11H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0139 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -4.35463	SlogP: 3.4054	Reactive groups: 0

Topological Properties
Globularity: 0.108981	Sterimol/B1: 2.34972	Sterimol/B2: 2.52247	Sterimol/B3: 4.95821
Sterimol/B4: 7.7694	Sterimol/L: 14.7698

Surface and Volume Properties
Accessible surface: 521.669	Positive charged surface: 407.538	Negative charged surface: 114.131	Volume: 286.875
Hydrophobic surface: 456.667	Hydrophilic surface: 65.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.