MMsINC Database Search


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MMsINC code: MMs02808090

Type: Ionized
Formula: C₂₀H₂₇N₂+

SMILES:

[NH+](CCc1ncccc1)(C)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C20H26N2/c1-22(16-14-19-9-5-6-15-21-19)20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-9,15,18,20H,10-14,16H2,1H3/p+1/t18-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8802 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.16149	SlogP: 2.86517	Reactive groups: 0

Topological Properties
Globularity: 0.051542	Sterimol/B1: 2.13442	Sterimol/B2: 2.65222	Sterimol/B3: 4.3167
Sterimol/B4: 7.07384	Sterimol/L: 19.0201

Surface and Volume Properties
Accessible surface: 596.34	Positive charged surface: 432.029	Negative charged surface: 164.311	Volume: 332
Hydrophobic surface: 565.373	Hydrophilic surface: 30.967

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:

MMs02808089
PUBCHEM-ZINC01457796