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MMsINC code: MMs02843378

Type: Ionized
Formula: C₁₉H₂₃N₂+

SMILES:

[NH+]1(CCCCC1Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C19H22N2/c1-20-13-7-6-8-15(20)14-21-18-11-4-2-9-16(18)17-10-3-5-12-19(17)21/h2-5,9-12,15H,6-8,13-14H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3004 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -4.04312	SlogP: 3.1281	Reactive groups: 0

Topological Properties
Globularity: 0.162566	Sterimol/B1: 2.3661	Sterimol/B2: 4.7883	Sterimol/B3: 5.79803
Sterimol/B4: 7.06756	Sterimol/L: 12.8932

Surface and Volume Properties
Accessible surface: 523.024	Positive charged surface: 358.483	Negative charged surface: 155.068	Volume: 304.375
Hydrophobic surface: 487.244	Hydrophilic surface: 35.78

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:

MMs02843377
PUBCHEM-ZINC02001078