MMsINC Database Search


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MMsINC code: MMs00486027

Type: Tautomer
Formula: C₂₂H₂₆N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)Cc1n(c2c(cccc2)c1C#N)C

InChI:

InChI=1/C22H24N4/c1-24-21-10-6-5-9-19(21)20(15-23)22(24)17-26-13-11-25(12-14-26)16-18-7-3-2-4-8-18/h2-10H,11-14,16-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.969 kcal/mol

Physical Properties
Molecular Weight: 346.478 g/mol	logS: -3.70994	SlogP: 1.42558	Reactive groups: 0

Topological Properties
Globularity: 0.129485	Sterimol/B1: 1.9727	Sterimol/B2: 4.82964	Sterimol/B3: 5.21154
Sterimol/B4: 7.453	Sterimol/L: 16.7781

Surface and Volume Properties
Accessible surface: 635.614	Positive charged surface: 431	Negative charged surface: 198.581	Volume: 367.875
Hydrophobic surface: 539.146	Hydrophilic surface: 96.468

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

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Parent related molecule:

MMs00486026
CHEMBLOCK-ZINC00032964