MMsINC Database Search


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MMsINC code: MMs00069269

Type: Ionized
Formula: C₁₇H₂₃N₂O₂+

SMILES:

O(CC)c1cc2c(NC(C)=C(C[NH+]3CCCC3)C2=O)cc1

InChI:

InChI=1/C17H22N2O2/c1-3-21-13-6-7-16-14(10-13)17(20)15(12(2)18-16)11-19-8-4-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4911 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.02688	SlogP: 1.6462	Reactive groups: 1

Topological Properties
Globularity: 0.0408501	Sterimol/B1: 2.82475	Sterimol/B2: 3.3089	Sterimol/B3: 3.31213
Sterimol/B4: 7.21839	Sterimol/L: 17.256

Surface and Volume Properties
Accessible surface: 554.922	Positive charged surface: 417.767	Negative charged surface: 137.155	Volume: 294.875
Hydrophobic surface: 464.718	Hydrophilic surface: 90.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00069268
ASINEX-ZINC00071764