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MMsINC code: MMs01941713

Type: Neutral
Formula: C₂₀H₂₈N₅+

SMILES:

[NH+](CCCn1c2ncnc(NCc3ccccc3)c2c(C)c1C)(C)C

InChI:

InChI=1/C20H27N5/c1-15-16(2)25(12-8-11-24(3)4)20-18(15)19(22-14-23-20)21-13-17-9-6-5-7-10-17/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9266 kcal/mol

Physical Properties
Molecular Weight: 338.479 g/mol	logS: -4.13346	SlogP: 2.72764	Reactive groups: 0

Topological Properties
Globularity: 0.0532176	Sterimol/B1: 2.94247	Sterimol/B2: 3.80464	Sterimol/B3: 4.0158
Sterimol/B4: 7.1918	Sterimol/L: 19.7009

Surface and Volume Properties
Accessible surface: 660.91	Positive charged surface: 505.033	Negative charged surface: 150.264	Volume: 361.75
Hydrophobic surface: 539.034	Hydrophilic surface: 121.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01941714
IBS-ZINC05346065