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MMsINC code: MMs00386977

Type: Ionized
Formula: C₂₁H₂₄N₅O₂+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+]1CCN(CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H23N5O2/c27-20-17-8-4-5-9-18(17)23-19(24-20)15-25-10-12-26(13-11-25)21(28)22-14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,22,28)(H,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7152 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -3.88949	SlogP: 0.8367	Reactive groups: 0

Topological Properties
Globularity: 0.0848415	Sterimol/B1: 2.37657	Sterimol/B2: 3.41762	Sterimol/B3: 5.07301
Sterimol/B4: 7.49516	Sterimol/L: 18.3996

Surface and Volume Properties
Accessible surface: 678.03	Positive charged surface: 456.751	Negative charged surface: 221.279	Volume: 371.25
Hydrophobic surface: 534.367	Hydrophilic surface: 143.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00386976
ASINEX-ZINC04859915