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MMsINC code: MMs01977898

Type: Ionized
Formula: C₂₀H₂₄N₅O+

SMILES:

O(C)c1ccc(Nc2nc(N3CC[NH+](CC3)C)c3c(n2)cccc3)cc1

InChI:

InChI=1/C20H23N5O/c1-24-11-13-25(14-12-24)19-17-5-3-4-6-18(17)22-20(23-19)21-15-7-9-16(26-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2882 kcal/mol

Physical Properties
Molecular Weight: 350.446 g/mol	logS: -4.66787	SlogP: 1.7167	Reactive groups: 0

Topological Properties
Globularity: 0.0249633	Sterimol/B1: 2.94724	Sterimol/B2: 3.29643	Sterimol/B3: 3.9177
Sterimol/B4: 8.28708	Sterimol/L: 19.6617

Surface and Volume Properties
Accessible surface: 638.682	Positive charged surface: 487.832	Negative charged surface: 146.454	Volume: 353.75
Hydrophobic surface: 523.748	Hydrophilic surface: 114.934

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:

MMs01977897
IFLAB-ZINC00250370