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MMsINC code: MMs01949679

Type: Neutral
Formula: C₂₄H₂₃N₄+

SMILES:

[nH+]1c2n(c(Nc3ccc(cc3C)C)c1-c1c3c([nH]c1)cccc3)C(=CC=C2)C

InChI:

InChI=1/C24H22N4/c1-15-11-12-20(16(2)13-15)26-24-23(27-22-10-6-7-17(3)28(22)24)19-14-25-21-9-5-4-8-18(19)21/h4-14,25-26H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5527 kcal/mol

Physical Properties
Molecular Weight: 367.476 g/mol	logS: -6.14854	SlogP: 5.69854	Reactive groups: 0

Topological Properties
Globularity: 0.14386	Sterimol/B1: 2.51281	Sterimol/B2: 3.01453	Sterimol/B3: 5.29817
Sterimol/B4: 9.55764	Sterimol/L: 14.4764

Surface and Volume Properties
Accessible surface: 632.91	Positive charged surface: 395.055	Negative charged surface: 235.893	Volume: 376.75
Hydrophobic surface: 555.194	Hydrophilic surface: 77.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01949680
IBS-ZINC05454466