MMsINC Database Search


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MMsINC code: MMs00916810

Type: Ionized
Formula: C₁₆H₂₂N₃O₂+

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCC[NH+](C)C)c1C

InChI:

InChI=1/C16H21N3O2/c1-12-14(16(20)17-10-7-11-19(2)3)15(18-21-12)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9691 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -2.9612	SlogP: 0.91442	Reactive groups: 0

Topological Properties
Globularity: 0.0591582	Sterimol/B1: 2.19795	Sterimol/B2: 3.26737	Sterimol/B3: 3.49808
Sterimol/B4: 10.3427	Sterimol/L: 14.8189

Surface and Volume Properties
Accessible surface: 568.062	Positive charged surface: 395.746	Negative charged surface: 172.317	Volume: 297.25
Hydrophobic surface: 449.846	Hydrophilic surface: 118.216

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:

MMs00916809
CHEMDIV-ZINC03767965