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MMsINC code: MMs01156593

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCC[NH+](C)C)-c1ccccc1

InChI:

InChI=1/C22H26N4O3/c1-25(2)13-12-23-22(27)20-15-19(24-26(20)16-8-6-5-7-9-16)18-11-10-17(28-3)14-21(18)29-4/h5-11,14-15H,12-13H2,1-4H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0606 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.20728	SlogP: 1.4308	Reactive groups: 0

Topological Properties
Globularity: 0.0755237	Sterimol/B1: 3.24414	Sterimol/B2: 4.57721	Sterimol/B3: 5.15784
Sterimol/B4: 9.49023	Sterimol/L: 19.1214

Surface and Volume Properties
Accessible surface: 715.087	Positive charged surface: 539.677	Negative charged surface: 175.41	Volume: 400.75
Hydrophobic surface: 599.275	Hydrophilic surface: 115.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01156592
COMGENEX-ZINC04735398