MMsINC Database Search


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MMsINC code: MMs02790606

Type: Ionized
Formula: C₂₁H₂₈N₂+2

SMILES:

[NH+]1(CCc2c(C1)cccc2)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H26N2/c1-2-6-18(7-3-1)16-22-13-11-21(12-14-22)23-15-10-19-8-4-5-9-20(19)17-23/h1-9,21H,10-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.786 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -3.60959	SlogP: 1.40787	Reactive groups: 0

Topological Properties
Globularity: 0.0674991	Sterimol/B1: 2.95528	Sterimol/B2: 3.36728	Sterimol/B3: 4.70195
Sterimol/B4: 5.67725	Sterimol/L: 18.2711

Surface and Volume Properties
Accessible surface: 592.51	Positive charged surface: 423.088	Negative charged surface: 169.423	Volume: 341.375
Hydrophobic surface: 559.709	Hydrophilic surface: 32.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02790605
PUBCHEM-ZINC01229325