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MMsINC code: MMs03333057

Type: Neutral
Formula: C₂₂H₂₇N₄O+

SMILES:

O(C)c1ccc(cc1)C=1Nc2[n+](c3c(n2C=1)cccc3)CCN(CC)CC

InChI:

InChI=1/C22H26N4O/c1-4-24(5-2)14-15-25-20-8-6-7-9-21(20)26-16-19(23-22(25)26)17-10-12-18(27-3)13-11-17/h6-13,16H,4-5,14-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.893 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.82396	SlogP: 3.9267	Reactive groups: 0

Topological Properties
Globularity: 0.0398399	Sterimol/B1: 2.32644	Sterimol/B2: 3.02896	Sterimol/B3: 4.64784
Sterimol/B4: 10.3811	Sterimol/L: 18.1214

Surface and Volume Properties
Accessible surface: 662.543	Positive charged surface: 479.684	Negative charged surface: 182.859	Volume: 376.125
Hydrophobic surface: 547.243	Hydrophilic surface: 115.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs03333058
PUBCHEM-ZINC05643881