MMsINC Database Search


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MMsINC code: MMs02384315

Type: Neutral
Formula: C₂₆H₄₇N₂+

SMILES:

[NH+](CCCCCCCCCCN1CCCc2c1cccc2)(CCCC)CCC

InChI:

InChI=1/C26H46N2/c1-3-5-21-27(20-4-2)22-14-10-8-6-7-9-11-15-23-28-24-16-18-25-17-12-13-19-26(25)28/h12-13,17,19H,3-11,14-16,18,20-24H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6783 kcal/mol

Physical Properties
Molecular Weight: 387.676 g/mol	logS: -6.01257	SlogP: 5.65497	Reactive groups: 0

Topological Properties
Globularity: 0.0221453	Sterimol/B1: 2.34239	Sterimol/B2: 3.36001	Sterimol/B3: 4.05587
Sterimol/B4: 9.42706	Sterimol/L: 24.7743

Surface and Volume Properties
Accessible surface: 854.354	Positive charged surface: 687.446	Negative charged surface: 166.908	Volume: 465.5
Hydrophobic surface: 791.034	Hydrophilic surface: 63.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02384316
NCID-ZINC04366808