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MMsINC code: MMs00814988

Type: Neutral
Formula: C₂₂H₂₅N₄+

SMILES:

[nH+]1c2c(cccc2)c(\N=C/2\N(CCC\2)Cc2ccccc2)cc1N(C)C

InChI:

InChI=1/C22H24N4/c1-25(2)22-15-20(18-11-6-7-12-19(18)23-22)24-21-13-8-14-26(21)16-17-9-4-3-5-10-17/h3-7,9-12,15H,8,13-14,16H2,1-2H3/p+1/b24-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2019 kcal/mol

Physical Properties
Molecular Weight: 345.47 g/mol	logS: -4.379	SlogP: 4.3123	Reactive groups: 0

Topological Properties
Globularity: 0.137506	Sterimol/B1: 2.80808	Sterimol/B2: 3.18484	Sterimol/B3: 5.68365
Sterimol/B4: 8.52748	Sterimol/L: 15.9923

Surface and Volume Properties
Accessible surface: 616.502	Positive charged surface: 463.19	Negative charged surface: 150.877	Volume: 364.25
Hydrophobic surface: 574.456	Hydrophilic surface: 42.046

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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Ions/Tautomers related molecules

MMs00814989
CHEMBRIDGE-ZINC04955412