MMsINC Database Search


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MMsINC code: MMs02643301

Type: Ionized
Formula: C₁₆H₂₀N₃+

SMILES:

[NH+]1(CCN(CC1)c1ncccc1)Cc1ccccc1

InChI:

InChI=1/C16H19N3/c1-2-6-15(7-3-1)14-18-10-12-19(13-11-18)16-8-4-5-9-17-16/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4489 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -2.15565	SlogP: 1.2531	Reactive groups: 0

Topological Properties
Globularity: 0.0709575	Sterimol/B1: 2.96653	Sterimol/B2: 3.18699	Sterimol/B3: 3.97907
Sterimol/B4: 5.33535	Sterimol/L: 16.4119

Surface and Volume Properties
Accessible surface: 512.416	Positive charged surface: 374.47	Negative charged surface: 137.946	Volume: 274.875
Hydrophobic surface: 467.296	Hydrophilic surface: 45.12

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:

MMs02643300
PUBCHEM-ZINC00236442