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MMsINC code: MMs01881936

Type: Neutral
Formula: C₂₅H₂₅N₄+

SMILES:

[nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C1CCCCC1)=CC(C)=C2C#N

InChI:

InChI=1/C25H24N4/c1-17-15-24(27-20-13-11-19(12-14-20)18-7-3-2-4-8-18)29-23-10-6-5-9-22(23)28-25(29)21(17)16-26/h5-6,9-15,18,27H,2-4,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6404 kcal/mol

Physical Properties
Molecular Weight: 381.503 g/mol	logS: -8.01771	SlogP: 5.72428	Reactive groups: 0

Topological Properties
Globularity: 0.0434466	Sterimol/B1: 2.14373	Sterimol/B2: 3.55786	Sterimol/B3: 3.92884
Sterimol/B4: 10.3616	Sterimol/L: 18.3284

Surface and Volume Properties
Accessible surface: 679.781	Positive charged surface: 449.229	Negative charged surface: 230.552	Volume: 392.25
Hydrophobic surface: 554.925	Hydrophilic surface: 124.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01881937
IBS-ZINC04160106