MMsINC Database Search


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MMsINC code: MMs00867909

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

O(C)c1cc2c(NC(C)=C(C[NH+](CCCC)C)C2=O)cc1

InChI:

InChI=1/C17H24N2O2/c1-5-6-9-19(3)11-15-12(2)18-16-8-7-13(21-4)10-14(16)17(15)20/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1887 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.19149	SlogP: 1.8922	Reactive groups: 1

Topological Properties
Globularity: 0.0448206	Sterimol/B1: 3.06402	Sterimol/B2: 3.32582	Sterimol/B3: 3.80935
Sterimol/B4: 8.48306	Sterimol/L: 16.3121

Surface and Volume Properties
Accessible surface: 575.941	Positive charged surface: 447.874	Negative charged surface: 128.068	Volume: 307.375
Hydrophobic surface: 485.601	Hydrophilic surface: 90.34

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:

MMs00867908
CHEMDIV-ZINC01772911