MMsINC Database Search


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MMsINC code: MMs02502045

Type: Neutral
Formula: C₁₇H₂₂N₃+

SMILES:

[NH+](CC\C(=N\Nc1ccccc1)\c1ccccc1)(C)C

InChI:

InChI=1/C17H21N3/c1-20(2)14-13-17(15-9-5-3-6-10-15)19-18-16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3/p+1/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8655 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -3.06113	SlogP: 2.0374	Reactive groups: 0

Topological Properties
Globularity: 0.100781	Sterimol/B1: 2.44792	Sterimol/B2: 2.53456	Sterimol/B3: 4.34401
Sterimol/B4: 9.90688	Sterimol/L: 14.3262

Surface and Volume Properties
Accessible surface: 556.49	Positive charged surface: 379.613	Negative charged surface: 176.876	Volume: 296.125
Hydrophobic surface: 482.059	Hydrophilic surface: 74.431

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

Ions/Tautomers related molecules

MMs02502046
NCID-ZINC05813256