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MMsINC code: MMs01858244

Type: Neutral
Formula: C₂₂H₂₄N₅+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2c1[nH]c1cc(ccc12)C)Cc1ccccc1

InChI:

InChI=1/C22H23N5/c1-16-7-8-18-19(13-16)25-21-20(18)23-15-24-22(21)27-11-9-26(10-12-27)14-17-5-3-2-4-6-17/h2-8,13,15,25H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3978 kcal/mol

Physical Properties
Molecular Weight: 358.469 g/mol	logS: -4.89595	SlogP: 2.59102	Reactive groups: 0

Topological Properties
Globularity: 0.0405146	Sterimol/B1: 2.15686	Sterimol/B2: 3.37979	Sterimol/B3: 3.55959
Sterimol/B4: 9.63347	Sterimol/L: 17.796

Surface and Volume Properties
Accessible surface: 641.521	Positive charged surface: 443.824	Negative charged surface: 192.529	Volume: 365.375
Hydrophobic surface: 538.293	Hydrophilic surface: 103.228

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

MMs01858245
IBS-ZINC02420346