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MMsINC code: MMs03466361

Type: Neutral
Formula: C₂₂H₂₉N₄O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2[nH]c([n+](c2cc1)C)CCN(CC)CC

InChI:

InChI=1/C22H28N4O2/c1-5-26(6-2)14-13-21-24-19-15-17(9-12-20(19)25(21)3)23-22(27)16-7-10-18(28-4)11-8-16/h7-12,15H,5-6,13-14H2,1-4H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2021 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -4.11373	SlogP: 3.49677	Reactive groups: 0

Topological Properties
Globularity: 0.0151145	Sterimol/B1: 2.24672	Sterimol/B2: 2.85184	Sterimol/B3: 3.72834
Sterimol/B4: 8.29586	Sterimol/L: 22.7066

Surface and Volume Properties
Accessible surface: 705.031	Positive charged surface: 515.845	Negative charged surface: 189.186	Volume: 388.625
Hydrophobic surface: 550.947	Hydrophilic surface: 154.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03466362
PUBCHEM-ZINC05966560