MMsINC Database Search


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MMsINC code: MMs02689360

Type: Neutral
Formula: C₁₆H₂₁N₂O₃+

SMILES:

O(C)c1c(OC)cc(NCc2cc[n+](cc2)C)cc1OC

InChI:

InChI=1/C16H21N2O3/c1-18-7-5-12(6-8-18)11-17-13-9-14(19-2)16(21-4)15(10-13)20-3/h5-10,17H,11H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.011 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -1.71186	SlogP: 2.7746	Reactive groups: 0

Topological Properties
Globularity: 0.0535335	Sterimol/B1: 3.4729	Sterimol/B2: 3.83678	Sterimol/B3: 5.40328
Sterimol/B4: 6.43247	Sterimol/L: 17.2102

Surface and Volume Properties
Accessible surface: 576.876	Positive charged surface: 502.919	Negative charged surface: 73.9572	Volume: 293.5
Hydrophobic surface: 478.238	Hydrophilic surface: 98.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.