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MMsINC code: MMs01972360

Type: Neutral
Formula: C₁₈H₂₀N₃+

SMILES:

[nH+]1c2n(cc1CN1CCCc3c1cccc3)C=CC=C2C

InChI:

InChI=1/C18H19N3/c1-14-6-4-11-21-13-16(19-18(14)21)12-20-10-5-8-15-7-2-3-9-17(15)20/h2-4,6-7,9,11,13H,5,8,10,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1437 kcal/mol

Physical Properties
Molecular Weight: 278.379 g/mol	logS: -2.84215	SlogP: 3.40897	Reactive groups: 0

Topological Properties
Globularity: 0.11461	Sterimol/B1: 2.80973	Sterimol/B2: 3.44906	Sterimol/B3: 4.55891
Sterimol/B4: 5.7596	Sterimol/L: 14.7861

Surface and Volume Properties
Accessible surface: 531.799	Positive charged surface: 389.296	Negative charged surface: 142.502	Volume: 292.375
Hydrophobic surface: 466.371	Hydrophilic surface: 65.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01972361
IFLAB-ZINC00055567