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MMsINC code: MMs01675298

Type: Neutral
Formula: C₂₀H₂₄N+

SMILES:

[NH2+](C1CCCCC1C)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C20H23N/c1-14-8-2-7-13-19(14)21-20-17-11-5-3-9-15(17)16-10-4-6-12-18(16)20/h3-6,9-12,14,19-21H,2,7-8,13H2,1H3/p+1/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9491 kcal/mol

Physical Properties
Molecular Weight: 278.419 g/mol	logS: -5.32268	SlogP: 3.994	Reactive groups: 0

Topological Properties
Globularity: 0.12367	Sterimol/B1: 2.26285	Sterimol/B2: 5.46628	Sterimol/B3: 5.84604
Sterimol/B4: 6.47376	Sterimol/L: 13.6747

Surface and Volume Properties
Accessible surface: 529.487	Positive charged surface: 342.441	Negative charged surface: 176.816	Volume: 307.25
Hydrophobic surface: 505.142	Hydrophilic surface: 24.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs01675299
ENAMINE-ZINC06566279