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MMsINC code: MMs03333058

Type: Ionized
Formula: C₂₂H₂₈N₄O+2

SMILES:

O(C)c1ccc(cc1)C=1Nc2[n+](c3c(n2C=1)cccc3)CC[NH+](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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.09 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -4.79957	SlogP: 2.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0604488	Sterimol/B1: 2.25552	Sterimol/B2: 3.10189	Sterimol/B3: 5.39123
Sterimol/B4: 10.3519	Sterimol/L: 18.218

Surface and Volume Properties
Accessible surface: 682.246	Positive charged surface: 502.918	Negative charged surface: 179.328	Volume: 384.125
Hydrophobic surface: 554.283	Hydrophilic surface: 127.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs03333057
PUBCHEM-ZINC05643881