MMsINC Database Search


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MMsINC code: MMs03319750

Type: Ionized
Formula: C₁₇H₂₂N+

SMILES:

[NH+](CC(Cc1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C17H21N/c1-18(2)14-17(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7831 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -2.99734	SlogP: 2.15737	Reactive groups: 0

Topological Properties
Globularity: 0.223741	Sterimol/B1: 2.17618	Sterimol/B2: 2.97161	Sterimol/B3: 5.32779
Sterimol/B4: 6.32099	Sterimol/L: 14.2518

Surface and Volume Properties
Accessible surface: 505.897	Positive charged surface: 356.996	Negative charged surface: 148.901	Volume: 279.125
Hydrophobic surface: 461.971	Hydrophilic surface: 43.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03319749
PUBCHEM-ZINC05599716