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MMsINC code: MMs01972821

Type: Neutral
Formula: C₂₃H₂₄N₃+

SMILES:

[nH+]1ccc(cc1NC(c1c2c([nH]c1C)cccc2)c1ccc(cc1)C)C

InChI:

InChI=1/C23H23N3/c1-15-8-10-18(11-9-15)23(26-21-14-16(2)12-13-24-21)22-17(3)25-20-7-5-4-6-19(20)22/h4-14,23,25H,1-3H3,(H,24,26)/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0548 kcal/mol

Physical Properties
Molecular Weight: 342.466 g/mol	logS: -5.297	SlogP: 5.20426	Reactive groups: 0

Topological Properties
Globularity: 0.228488	Sterimol/B1: 3.50002	Sterimol/B2: 3.72772	Sterimol/B3: 5.59842
Sterimol/B4: 9.46718	Sterimol/L: 15.4622

Surface and Volume Properties
Accessible surface: 627.593	Positive charged surface: 404.176	Negative charged surface: 221.795	Volume: 364
Hydrophobic surface: 547.83	Hydrophilic surface: 79.763

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01972822
IFLAB-ZINC00072054