MMsINC Database Search


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MMsINC code: MMs02847535

Type: Ionized
Formula: C₂₀H₂₇N₂+

SMILES:

[NH+](CCN1CC(c2c1cccc2)(CC)c1ccccc1)(C)C

InChI:

InChI=1/C20H26N2/c1-4-20(17-10-6-5-7-11-17)16-22(15-14-21(2)3)19-13-9-8-12-18(19)20/h5-13H,4,14-16H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.649 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.72911	SlogP: 2.3472	Reactive groups: 0

Topological Properties
Globularity: 0.227975	Sterimol/B1: 2.58603	Sterimol/B2: 5.02962	Sterimol/B3: 6.32883
Sterimol/B4: 6.53181	Sterimol/L: 13.7482

Surface and Volume Properties
Accessible surface: 575.255	Positive charged surface: 432.942	Negative charged surface: 142.313	Volume: 332.125
Hydrophobic surface: 493.074	Hydrophilic surface: 82.181

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:

MMs02847534
PUBCHEM-ZINC02008182