MMsINC Database Search


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MMsINC code: MMs00445680

Type: Ionized
Formula: C₁₆H₂₂N₃+

SMILES:

[NH+](CCN(Cc1ccccc1)c1ncccc1)(C)C

InChI:

InChI=1/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1301 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -2.00681	SlogP: 1.4991	Reactive groups: 0

Topological Properties
Globularity: 0.144789	Sterimol/B1: 2.69214	Sterimol/B2: 4.50588	Sterimol/B3: 4.59236
Sterimol/B4: 8.25015	Sterimol/L: 13.0449

Surface and Volume Properties
Accessible surface: 526.915	Positive charged surface: 393.468	Negative charged surface: 133.447	Volume: 286.5
Hydrophobic surface: 455.972	Hydrophilic surface: 70.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs00445678
AURORAFEINCHEMIE-ZINC00057524