MMsINC Database Search


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MMsINC code: MMs00820690

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1\C=C\C[NH+]1CC(CCC1)C

InChI:

InChI=1/C15H20N2O2/c1-13-6-4-10-16(12-13)11-5-8-14-7-2-3-9-15(14)17(18)19/h2-3,5,7-9,13H,4,6,10-12H2,1H3/p+1/b8-5+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5292 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.48391	SlogP: 1.9228	Reactive groups: 0

Topological Properties
Globularity: 0.122021	Sterimol/B1: 2.54104	Sterimol/B2: 4.08313	Sterimol/B3: 4.88311
Sterimol/B4: 5.7769	Sterimol/L: 14.484

Surface and Volume Properties
Accessible surface: 499.729	Positive charged surface: 339.565	Negative charged surface: 160.164	Volume: 269.625
Hydrophobic surface: 407.864	Hydrophilic surface: 91.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs00820689
CHEMBRIDGE-ZINC04988352