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MMsINC code: MMs02826687

Type: Ionized
Formula: C₂₁H₂₅N₂+

SMILES:

[NH+]1(CCCCC1Cc1c2c([nH]c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C21H24N2/c1-2-8-17(9-3-1)16-23-13-7-6-10-19(23)14-18-15-22-21-12-5-4-11-20(18)21/h1-5,8-9,11-12,15,19,22H,6-7,10,13-14,16H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0299 kcal/mol

Physical Properties
Molecular Weight: 305.445 g/mol	logS: -4.10536	SlogP: 3.61437	Reactive groups: 0

Topological Properties
Globularity: 0.138521	Sterimol/B1: 3.05052	Sterimol/B2: 3.76216	Sterimol/B3: 4.29253
Sterimol/B4: 6.58075	Sterimol/L: 16.9347

Surface and Volume Properties
Accessible surface: 579.568	Positive charged surface: 385.528	Negative charged surface: 191.034	Volume: 333.75
Hydrophobic surface: 527.225	Hydrophilic surface: 52.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02826686
PUBCHEM-ZINC01852826