MMsINC Database Search


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MMsINC code: MMs03022785

Type: Ionized
Formula: C₂₁H₂₆N+

SMILES:

[NH+](CCC=1c2c(CC=1CCc1ccccc1)cccc2)(C)C

InChI:

InChI=1/C21H25N/c1-22(2)15-14-21-19(13-12-17-8-4-3-5-9-17)16-18-10-6-7-11-20(18)21/h3-11H,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6012 kcal/mol

Physical Properties
Molecular Weight: 292.446 g/mol	logS: -4.47437	SlogP: 3.16364	Reactive groups: 0

Topological Properties
Globularity: 0.0983744	Sterimol/B1: 2.29609	Sterimol/B2: 2.46595	Sterimol/B3: 4.97747
Sterimol/B4: 10.1961	Sterimol/L: 15.8164

Surface and Volume Properties
Accessible surface: 593.826	Positive charged surface: 426.463	Negative charged surface: 167.363	Volume: 333.375
Hydrophobic surface: 539.222	Hydrophilic surface: 54.604

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03022784
PUBCHEM-ZINC03614825