MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02128918

Type: Ionized
Formula: C₁₆H₂₀N₃O₂+

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CC[NH+](CC2)C)c1C

InChI:

InChI=1/C16H19N3O2/c1-12-14(16(20)19-10-8-18(2)9-11-19)15(17-21-12)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1427 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -2.80228	SlogP: 0.62052	Reactive groups: 0

Topological Properties
Globularity: 0.128688	Sterimol/B1: 2.42071	Sterimol/B2: 3.70244	Sterimol/B3: 4.09757
Sterimol/B4: 9.25086	Sterimol/L: 13.7291

Surface and Volume Properties
Accessible surface: 514.347	Positive charged surface: 346.214	Negative charged surface: 168.133	Volume: 288.125
Hydrophobic surface: 414.464	Hydrophilic surface: 99.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02128917
MAYBRIDGE-ZINC00081313