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MMsINC code: MMs01972817

Type: Neutral
Formula: C₂₂H₂₂N₃+

SMILES:

[nH+]1ccccc1NC(c1c2c([nH]c1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H21N3/c1-15-10-12-17(13-11-15)22(25-20-9-5-6-14-23-20)21-16(2)24-19-8-4-3-7-18(19)21/h3-14,22,24H,1-2H3,(H,23,25)/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.405 kcal/mol

Physical Properties
Molecular Weight: 328.439 g/mol	logS: -4.82308	SlogP: 4.89584	Reactive groups: 0

Topological Properties
Globularity: 0.245478	Sterimol/B1: 2.88277	Sterimol/B2: 4.08267	Sterimol/B3: 4.94387
Sterimol/B4: 9.73469	Sterimol/L: 15.1801

Surface and Volume Properties
Accessible surface: 605.002	Positive charged surface: 380.802	Negative charged surface: 222.264	Volume: 345.625
Hydrophobic surface: 526.51	Hydrophilic surface: 78.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01972818
IFLAB-ZINC00072041