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MMsINC code: MMs00942561

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O=C1N(N=C(CC1)c1ccccc1)CC(=O)NCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C22H26N4O2/c1-25(16-18-8-4-2-5-9-18)15-14-23-21(27)17-26-22(28)13-12-20(24-26)19-10-6-3-7-11-19/h2-11H,12-17H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2344 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -3.68971	SlogP: 1.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0313152	Sterimol/B1: 2.27926	Sterimol/B2: 3.81631	Sterimol/B3: 5.01902
Sterimol/B4: 6.39576	Sterimol/L: 22.2616

Surface and Volume Properties
Accessible surface: 701.583	Positive charged surface: 475.691	Negative charged surface: 225.892	Volume: 386.875
Hydrophobic surface: 588.083	Hydrophilic surface: 113.5

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

MMs00942560
CHEMDIV-ZINC04688093