MMsINC Database Search


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MMsINC code: MMs02847545

Type: Ionized
Formula: C₂₂H₃₁N₂+

SMILES:

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

InChI:

InChI=1/C22H30N2/c1-4-23(5-2)16-11-17-24-18-22(3,19-12-7-6-8-13-19)20-14-9-10-15-21(20)24/h6-10,12-15H,4-5,11,16-18H2,1-3H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3292 kcal/mol

Physical Properties
Molecular Weight: 323.504 g/mol	logS: -4.07008	SlogP: 3.1274	Reactive groups: 0

Topological Properties
Globularity: 0.17416	Sterimol/B1: 3.03697	Sterimol/B2: 3.18971	Sterimol/B3: 5.8252
Sterimol/B4: 8.21975	Sterimol/L: 15.0494

Surface and Volume Properties
Accessible surface: 638.734	Positive charged surface: 450.993	Negative charged surface: 187.741	Volume: 370.375
Hydrophobic surface: 557.904	Hydrophilic surface: 80.83

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:

MMs02847544
PUBCHEM-ZINC02008189