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MMsINC code: MMs01974746

Type: Neutral
Formula: C₂₁H₂₅N₄+

SMILES:

[NH+]1(CCC(N(C)c2nc(nc3c2cccc3)-c2ccccc2)CC1)C

InChI:

InChI=1/C21H24N4/c1-24-14-12-17(13-15-24)25(2)21-18-10-6-7-11-19(18)22-20(23-21)16-8-4-3-5-9-16/h3-11,17H,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6396 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -5.48463	SlogP: 2.4101	Reactive groups: 0

Topological Properties
Globularity: 0.0995091	Sterimol/B1: 2.54337	Sterimol/B2: 4.61681	Sterimol/B3: 5.50277
Sterimol/B4: 8.83095	Sterimol/L: 15.4111

Surface and Volume Properties
Accessible surface: 610.83	Positive charged surface: 436.044	Negative charged surface: 164.687	Volume: 351
Hydrophobic surface: 539.494	Hydrophilic surface: 71.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01974747
IFLAB-ZINC00132601