MMsINC Database Search


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MMsINC code: MMs00181043

Type: Tautomer
Formula: C₂₄H₂₅N₄+

SMILES:

[nH+]1c2cc(\N=C/c3ccc(N(C)C)cc3)ccc2n(Cc2ccccc2)c1C

InChI:

InChI=1/C24H24N4/c1-18-26-23-15-21(25-16-19-9-12-22(13-10-19)27(2)3)11-14-24(23)28(18)17-20-7-5-4-6-8-20/h4-16H,17H2,1-3H3/p+1/b25-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4852 kcal/mol

Physical Properties
Molecular Weight: 369.492 g/mol	logS: -5.28654	SlogP: 4.89512	Reactive groups: 0

Topological Properties
Globularity: 0.146998	Sterimol/B1: 2.57272	Sterimol/B2: 5.19223	Sterimol/B3: 5.48111
Sterimol/B4: 7.25364	Sterimol/L: 13.9428

Surface and Volume Properties
Accessible surface: 622.573	Positive charged surface: 442.501	Negative charged surface: 180.072	Volume: 389.125
Hydrophobic surface: 542.859	Hydrophilic surface: 79.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00181042
ASINEX-ZINC00821044