MMsINC Database Search


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MMsINC code: MMs02847549

Type: Ionized
Formula: C₂₀H₂₇N₂+

SMILES:

[NH+](CCCN1CC(c2c1cccc2)(C)c1ccccc1)(C)C

InChI:

InChI=1/C20H26N2/c1-20(17-10-5-4-6-11-17)16-22(15-9-14-21(2)3)19-13-8-7-12-18(19)20/h4-8,10-13H,9,14-16H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3335 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.41566	SlogP: 2.3472	Reactive groups: 0

Topological Properties
Globularity: 0.153925	Sterimol/B1: 2.31489	Sterimol/B2: 4.54648	Sterimol/B3: 5.99414
Sterimol/B4: 6.59964	Sterimol/L: 15.0505

Surface and Volume Properties
Accessible surface: 582.012	Positive charged surface: 440.706	Negative charged surface: 141.306	Volume: 331.625
Hydrophobic surface: 500.138	Hydrophilic surface: 81.874

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

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Parent related molecule:

MMs02847548
PUBCHEM-ZINC02008192